Zelmac (CAS 1184963-48-1): price, suppliers and safety

What is Zelmac?

Plain description, key identifiers and synonyms

Zelmac is a chemical substance with the molecular formula C20H27N5O5 and a molar mass of 417.47 g/mol. Its CAS registry number is 1184963-48-1. The IUPAC name is (E)-but-2-enedioic acid, 1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name: (E)-but-2-enedioic acid, 1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CAS number: 1184963-48-1
Molecular formula: C₂₀H₂₇N₅O₅
InChIKey: CPDDZSSEAVLMRY-QUZUWDHUSA-N
InChI: InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1+
Canonical SMILES: CCCCCN=C(N)NN=Cc1c[nH]c2ccc(OC)cc12.O=C(O)C=CC(=O)O
Isomeric SMILES: CCCCCN=C(N)N/N=C/C1=CNC2=C1C=C(C=C2)OC.C(=C/C(=O)O)\C(=O)O

Synonyms

N'-{[(5-methoxy-1H-indol-3-yl)methylidene]amino}-N-pentylguanidine, but-2-enedioic acid
Hydrazinecarboximidamide, 2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentyl-, (2Z)-2-butenedioate (1:1)
but-2-enedioic acid, 1-[(5-methoxy-3-indolylidene)methylamino]-2-pentylguanidine

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight	417.47 g/molcalc.
Exact mass	417.2012 Dacalc.
LogP (octanol/water)	2.32calc.
Topological polar surface area	162.4 Å²calc.
Hydrogen bond donors	5calc.
Hydrogen bond acceptors	5calc.
Rotatable bonds	9calc.
Heavy atoms	30calc.
Rings	2calc.
Aromatic rings	2calc.
Fraction sp3 carbons	0.3calc.
Formal charge	0calc.
Stereocentres	0calc.
Components	2calc.
Lipinski rule of five	Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

c1ccc2[nH]ccc2c1

2 rings, 9 atoms, the Indole ring system.

25,097 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Zelmac suppliers

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Zelmac price

Indicative price range per kg from live supplier offers

No published prices right now

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Uses and applications

What the substance is used for, by industry and function

Industries and functions

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Zelmac is traded under.

HS 2933.99Indicative HS code

Heterocyclic compounds with nitrogen hetero-atom(s) only, other

World exports in 2024

$12.1B

−31.0% vs 2023, imports $28.8B

2019 to 2024

Top exporters

China30.5%
India * partner reported16.3%
Ireland9.0%

Top importers

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Zelmac is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Parent and salt forms, stereoisomers, similar structures and isomers

Parent compound

The neutral parent of this salt, hydrate or mixture

Tegaserod chemical structure, C16H23N5O, CAS 145158-71-0

Tegaserod145158-71-0C₁₆H₂₃N₅O3 suppliers

Stereoisomers and isotopic forms

Same connectivity, different stereochemistry or isotopes (same InChIKey skeleton)

Tegaserod maleate chemical structure, C20H27N5O5, CAS 189188-57-6

Tegaserod maleate189188-57-6C₂₀H₂₇N₅O₅15 suppliers

Similar structures

Nearest neighbours by Morgan fingerprint Tanimoto similarity

2-((5-Hydroxy-1H-indol-3-yl)methylene)-n-pentylhydrazinecarboximidamide chemical structure, C15H21N5O, CAS 145158-72-1

2-((5-(Hydroxymethyl)-1H-indol-3-yl)methylene)-N-pentylhydrazine-1-carboximidamide chemical structure, C16H23N5O, CAS 913691-90-4

2-[(5-Methoxy-1H-indazol-3-yl)methylene]-N-pentylhydrazinecarboximidamide chemical structure, C15H22N6O, CAS 169789-48-4

[(Z)-(5-Methoxy-1H-indol-3-yl)methylideneamino]thiourea chemical structure, C11H12N4OS

(Z)-2-((5-Methoxy-1H-indol-3-yl)methylene)hydrazine-1-carbothioamide chemical structure, C11H12N4OS, CAS 887573-16-2

Same formula isomers

Different compounds that share this molecular formula

All isomers

7-(2-Hydroxy-3-(2-methylphenoxy)propyl)-8-((3-methoxypropyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione chemical structure, C20H27N5O5, CAS 476479-88-6

7-(2-Hydroxy-3-(2-methylphenoxy)propyl)-8-((3-methoxypropyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione476479-88-6C₂₀H₂₇N₅O₅

L-Tyrosyl-L-valyl-L-histidine chemical structure, C20H27N5O5, CAS 64709-46-2

L-Tyrosyl-L-valyl-L-histidine64709-46-2C₂₀H₂₇N₅O₅

(2R,3R,4S,5R)-2-(6-Amino-2-((1-hydroxycyclooctyl)ethynyl)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol chemical structure, C20H27N5O5, CAS 141345-20-2

(2R,3R,4S,5R)-2-(6-Amino-2-((1-hydroxycyclooctyl)ethynyl)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol141345-20-2C₂₀H₂₇N₅O₅

7-(2-Hydroxy-3-(4-methoxyphenoxy)propyl)-1,3-dimethyl-8-(propylamino)-1H-purine-2,6(3H,7H)-dione chemical structure, C20H27N5O5, CAS 333755-51-4

7-(2-Hydroxy-3-(4-methoxyphenoxy)propyl)-1,3-dimethyl-8-(propylamino)-1H-purine-2,6(3H,7H)-dione333755-51-4C₂₀H₂₇N₅O₅

8-(Butylamino)-7-(2-hydroxy-3-(4-methoxyphenoxy)propyl)-3-methyl-1H-purine-2,6(3H,7H)-dione chemical structure, C20H27N5O5, CAS 333755-54-7

8-(Butylamino)-7-(2-hydroxy-3-(4-methoxyphenoxy)propyl)-3-methyl-1H-purine-2,6(3H,7H)-dione333755-54-7C₂₀H₂₇N₅O₅

2-Methoxy-1-methyl-2-oxoethyl 4-{[4,6-bis(isopropylamino)-1,3,5-triazin-2-yl]oxy}benzoate chemical structure, C20H27N5O5, CAS 371954-00-6

2-Methoxy-1-methyl-2-oxoethyl 4-{[4,6-bis(isopropylamino)-1,3,5-triazin-2-yl]oxy}benzoate371954-00-6C₂₀H₂₇N₅O₅

7-(3-(3,4-Dimethylphenoxy)-2-hydroxypropyl)-8-((2-hydroxyethyl)amino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione chemical structure, C20H27N5O5, CAS 879072-13-6

7-(3-(3,4-Dimethylphenoxy)-2-hydroxypropyl)-8-((2-hydroxyethyl)amino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione879072-13-6C₂₀H₂₇N₅O₅

7-(2-Hydroxy-3-(o-tolyloxy)propyl)-8-((3-hydroxypropyl)amino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione chemical structure, C20H27N5O5, CAS 505080-82-0

7-(2-Hydroxy-3-(o-tolyloxy)propyl)-8-((3-hydroxypropyl)amino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione505080-82-0C₂₀H₂₇N₅O₅

7-(3-(3,4-Dimethylphenoxy)-2-hydroxypropyl)-8-((3-hydroxypropyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione chemical structure, C20H27N5O5, CAS 899972-55-5

7-(3-(3,4-Dimethylphenoxy)-2-hydroxypropyl)-8-((3-hydroxypropyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione899972-55-5C₂₀H₂₇N₅O₅

7-(2-Hydroxy-3-(4-methoxyphenoxy)propyl)-8-(isobutylamino)-3-methyl-1H-purine-2,6(3H,7H)-dione chemical structure, C20H27N5O5, CAS 941937-25-3

7-(2-Hydroxy-3-(4-methoxyphenoxy)propyl)-8-(isobutylamino)-3-methyl-1H-purine-2,6(3H,7H)-dione941937-25-3C₂₀H₂₇N₅O₅

7-(2-Hydroxy-3-phenoxypropyl)-8-((3-methoxypropyl)amino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione chemical structure, C20H27N5O5, CAS 941965-43-1

7-(2-Hydroxy-3-phenoxypropyl)-8-((3-methoxypropyl)amino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione941965-43-1C₂₀H₂₇N₅O₅

7-(2-Hydroxy-3-(m-tolyloxy)propyl)-8-((2-hydroxypropyl)amino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione chemical structure, C20H27N5O5, CAS 941885-79-6

7-(2-Hydroxy-3-(m-tolyloxy)propyl)-8-((2-hydroxypropyl)amino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione941885-79-6C₂₀H₂₇N₅O₅

Frequently asked questions

Quick answers about Zelmac, based on the data on this page

What is Zelmac?

Zelmac is a chemical substance with the molecular formula C20H27N5O5 and a molar mass of 417.47 g/mol. Its CAS registry number is 1184963-48-1. The IUPAC name is (E)-but-2-enedioic acid, 1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine.

What is the CAS number of Zelmac?

The CAS registry number of Zelmac is 1184963-48-1.

What is the molecular formula and weight of Zelmac?

The molecular formula of Zelmac is C20H27N5O5 and its molar mass is 417.47 g/mol.

What is Zelmac used for?

Known uses and roles of Zelmac include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Zelmac hazardous?

No GHS hazard classification for Zelmac is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Zelmac?

Zelmac is usually classified under HS code 293399 (Heterocyclic compounds with nitrogen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Zelmac?

Post a free request on CompoundList and suppliers of Zelmac will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Zelmac?

Suppliers quote Zelmac on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Zelmac

Zelmac

Key facts

What is Zelmac?

Identifiers

Synonyms

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

Zelmac suppliers

Zelmac price

Uses and applications

Industries and functions

Regulatory status

HS code and trade data

Global trade

Frequently asked questions

What is Zelmac?

What is the CAS number of Zelmac?

What is the molecular formula and weight of Zelmac?

What is Zelmac used for?

Is Zelmac hazardous?

What is the HS code of Zelmac?

Where can I buy Zelmac?

What is the price of Zelmac?

Guides for buyers

Get quotes for Zelmac

Key facts

What is Zelmac?

Identifiers

Synonyms

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

Zelmac suppliers

Zelmac price

Uses and applications

Industries and functions

Regulatory status

HS code and trade data

Global trade

Related chemicals

Parent compound

Stereoisomers and isotopic forms

Similar structures

Same formula isomers

Frequently asked questions

What is Zelmac?

What is the CAS number of Zelmac?

What is the molecular formula and weight of Zelmac?

What is Zelmac used for?

Is Zelmac hazardous?

What is the HS code of Zelmac?

Where can I buy Zelmac?

What is the price of Zelmac?

Guides for buyers

Get quotes for Zelmac