Neoxaline (CAS 71812-10-7): price, suppliers and safety

What is Neoxaline?

Plain description, key identifiers and synonyms

Neoxaline has been reported in Aspergillus.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name: (14E)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-triene-12,15-dione
CAS number: 71812-10-7 CAS number cross-checked
Molecular formula: C₂₃H₂₅N₅O₄
MDL number: MFCD01720345
InChIKey: HHLNXXASUKFCCX-LICLKQGHSA-N
InChI: InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+
Canonical SMILES: C=CC(C)(C)C12CC(O)C(=O)N3C(=Cc4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12
Isomeric SMILES: CC(C)(C=C)C12CC(C(=O)N\3C1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O

Synonyms

1H,5H-Imidazo(1',2':1,2)pyrido(2,3-b)indole-2,5(3H)-dione, 7a-(1,1-dimethyl-2-propenyl)-6,7,7a,12-tetrahydro-6-hydroxy-3-(1H-imidazol-4-ylmethylene)-12-methoxy-
Nedoxaline
(14E)-9-(1,1-dimethylallyl)-11-hydroxy-14-(1H-imidazol-5-ylmethylene)-2-methoxy-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-triene-12,15-dione
7a-(1,1-Dimethyl-2-propenyl)-6,7,7a,12-tetrahydro-6-hydroxy-3-(1H-imidazol-4-ylmethylene)-12-methoxy-1H,5H-imidazo[1',2'

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	435.48 g/molcalc.
Exact mass	435.1907 Dacalc.
LogP (octanol/water)	1.66calc.
Topological polar surface area	110.8 Å²calc.
Hydrogen bond donors	3calc.
Hydrogen bond acceptors	6calc.
Rotatable bonds	4calc.
Heavy atoms	32calc.
Rings	5calc.
Aromatic rings	2calc.
Fraction sp3 carbons	0.35calc.
Formal charge	0calc.
Stereocentres	3calc.
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

O=C1NC23Nc4ccccc4C2CCC(=O)N3C1=Cc1cnc[nH]1

5 rings, 24 atoms.

1 other chemical 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.

Neoxaline suppliers

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United Kingdom, AvonmouthUnclaimed profile
NeoxalineGrade, purity and minimum order on request
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Where suppliers are based

1 supplier in 1 country

United Kingdom1

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Neoxaline price

Indicative price range per kg from live supplier offers

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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 Neoxaline is traded under.

HS 2933.29Indicative HS code

Compounds containing an unfused imidazole ring (whether or not hydrogenated) in the…

World exports in 2024

$1.43B

−7.6% vs 2023, imports $1.47B

2019 to 2024

Top exporters

China28.1%
France * partner reported12.7%
India * partner reported10.3%

Top importers

* Partner reported figures, a lower bound.

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

The HS code shown for Neoxaline 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

Stereoisomers and isotopic forms

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

Epi-neoxaline chemical structure, C23H25N5O4, CAS 909900-78-3

Epi-neoxaline909900-78-3C₂₃H₂₅N₅O₄1 supplier

Similar structures

Nearest neighbours by Morgan fingerprint Tanimoto similarity

Meleagrin chemical structure, C23H23N5O4, CAS 71751-77-4

Oxaline chemical structure, C24H25N5O4, CAS 55623-37-5

63% similar

Oxaline55623-37-5C₂₄H₂₅N₅O₄

Same formula isomers

Different compounds that share this molecular formula

All isomers

1-(3,4-Dimethoxyphenyl)-3-(3-(6-morpholinopyridazin-3-yl)phenyl)urea chemical structure, C23H25N5O4, CAS 1049232-59-8

1-(3,4-Dimethoxyphenyl)-3-(3-(6-morpholinopyridazin-3-yl)phenyl)urea1049232-59-8C₂₃H₂₅N₅O₄

VX-148 chemical structure, C23H25N5O4, CAS 297730-05-3

VX-148297730-05-3C₂₃H₂₅N₅O₄

5-((3-Methoxybenzyl)oxy)-1-methyl-2-(4-(pyrimidin-2-yl)piperazine-1-carbonyl)pyridin-4(1H)-one chemical structure, C23H25N5O4, CAS 1021250-18-9

5-((3-Methoxybenzyl)oxy)-1-methyl-2-(4-(pyrimidin-2-yl)piperazine-1-carbonyl)pyridin-4(1H)-one1021250-18-9C₂₃H₂₅N₅O₄

Benzyloxycarbonyl-prolyl-psi(CN4)-alanine benzyl ester chemical structure, C23H25N5O4, CAS 134124-09-7

Benzyloxycarbonyl-prolyl-psi(CN4)-alanine benzyl ester134124-09-7C₂₃H₂₅N₅O₄

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3(4H)-yl]acetamide chemical structure, C23H25N5O4, CAS 1006859-37-5

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3(4H)-yl]acetamide1006859-37-5C₂₃H₂₅N₅O₄

Irak4-IN-25 chemical structure, C23H25N5O4, CAS 2952533-47-8

Irak4-IN-252952533-47-8C₂₃H₂₅N₅O₄

7-(4-Ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide chemical structure, C23H25N5O4, CAS 459419-42-2

7-(4-Ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide459419-42-2C₂₃H₂₅N₅O₄

7-(2-Ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide chemical structure, C23H25N5O4, CAS 4162-06-5

7-(2-Ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide4162-06-5C₂₃H₂₅N₅O₄

5-Methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide chemical structure, C23H25N5O4, CAS 685852-90-8

5-Methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide685852-90-8C₂₃H₂₅N₅O₄

Benzyl 2-(6-cyclopentyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate chemical structure, C23H25N5O4, CAS 887672-03-9

Benzyl 2-(6-cyclopentyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate887672-03-9C₂₃H₂₅N₅O₄

N-(1,3-Benzodioxol-5-ylmethyl)-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3(4H)-yl]acetamide chemical structure, C23H25N5O4, CAS 1006859-58-0

N-(1,3-Benzodioxol-5-ylmethyl)-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3(4H)-yl]acetamide1006859-58-0C₂₃H₂₅N₅O₄

$7-(3-Ethoxypropyl)-N-[(furan-2-yl)methyl]-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide chemical structure, C23H25N5O4, CAS 797814-80-3$

7-(3-Ethoxypropyl)-N-[(furan-2-yl)methyl]-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide797814-80-3C₂₃H₂₅N₅O₄

Frequently asked questions

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

What is Neoxaline?

Neoxaline has been reported in Aspergillus.

What is the CAS number of Neoxaline?

The CAS registry number of Neoxaline is 71812-10-7.

What is the molecular formula and weight of Neoxaline?

The molecular formula of Neoxaline is C23H25N5O4 and its molar mass is 435.48 g/mol.

What is Neoxaline used for?

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

Is Neoxaline hazardous?

No GHS hazard classification for Neoxaline 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 Neoxaline?

Neoxaline is usually classified under HS code 293329 (Compounds containing an unfused imidazole ring (whether or not hydrogenated) in the…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Neoxaline?

CompoundList lists 1 supplier of Neoxaline in United Kingdom. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Neoxaline?

Suppliers quote Neoxaline 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 Neoxaline

Neoxaline

Key facts

What is Neoxaline?

Identifiers

Synonyms

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

Neoxaline suppliers

Where suppliers are based

Send one request to many suppliers

Neoxaline price

Uses and applications

Industries and functions

Regulatory status

HS code and trade data

Global trade

Frequently asked questions

What is Neoxaline?

What is the CAS number of Neoxaline?

What is the molecular formula and weight of Neoxaline?

What is Neoxaline used for?

Is Neoxaline hazardous?

What is the HS code of Neoxaline?

Where can I buy Neoxaline?

What is the price of Neoxaline?

Guides for buyers

Get quotes for Neoxaline

Key facts

What is Neoxaline?

Identifiers

Synonyms

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

Neoxaline suppliers

Where suppliers are based

Send one request to many suppliers

Neoxaline price

Uses and applications

Industries and functions

Regulatory status

HS code and trade data

Global trade

Related chemicals

Stereoisomers and isotopic forms

Similar structures

Same formula isomers

Frequently asked questions

What is Neoxaline?

What is the CAS number of Neoxaline?

What is the molecular formula and weight of Neoxaline?

What is Neoxaline used for?

Is Neoxaline hazardous?

What is the HS code of Neoxaline?

Where can I buy Neoxaline?

What is the price of Neoxaline?

Guides for buyers

Get quotes for Neoxaline