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Screening compounds

Mergocriptine

Also known as Mergocriptina, Mergocriptinum, Cbm36-733

CAS 81968-16-3Formula C33H43N5O5Molar mass 589.74 g/mol
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Mergocriptine chemical structure, C33H43N5O5, CAS 81968-16-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
81968-16-3
Formula
C33H43N5O5
Molar mass
589.74 g/mol
HS code
293499
Category
Screening compounds

What is Mergocriptine?

Plain description, key identifiers and synonyms

Mergocriptine is a chemical substance with the molecular formula C33H43N5O5 and a molar mass of 589.74 g/mol. Its CAS registry number is 81968-16-3. The IUPAC name is (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-5,7-dimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-5,7-dimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CAS number
81968-16-3 CAS number cross-checked
Molecular formula
C33H43N5O5
UNII
VXD47YRH4Q
InChIKey
AFFLEALSHYGOOD-NOURLPFCSA-N
InChI
InChI=1S/C33H43N5O5/c1-17(2)13-26-30(40)37-12-8-11-27(37)33(42)38(26)31(41)32(43-33,18(3)4)35-29(39)20-14-23-21-9-7-10-24-28(21)22(19(5)34-24)15-25(23)36(6)16-20/h7,9-10,14,17-18,20,25-27,34,42H,8,11-13,15-16H2,1-6H3,(H,35,39)/t20-,25-,26+,27+,32-,33+/m1/s1
Canonical SMILES
Cc1[nH]c2cccc3c2c1CC1C3=CC(C(=O)NC2(C(C)C)OC3(O)C4CCCN4C(=O)C(CC(C)C)N3C2=O)CN1C
Isomeric SMILES
CC1=C2C[C@@H]3C(=C[C@H](CN3C)C(=O)N[C@]4(C(=O)N5[C@H](C(=O)N6CCC[C@H]6[C@@]5(O4)O)CC(C)C)C(C)C)C7=C2C(=CC=C7)N1

Synonyms

  • Mergocriptina
  • Mergocriptinum
  • Cbm36-733
  • Cbm 36-733
  • 2-Methyl-alpha-ergocryptine
  • Mergocryptine
  • MergocriptineDiscontinued

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
589.74 g/molcalc.
Exact mass
589.3264 Dacalc.
LogP (octanol/water)
2.74calc.
Topological polar surface area
118.2 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
5calc.
Heavy atoms
43calc.
Rings
7calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.61calc.
Formal charge
0calc.
Stereocentres
6calc.
Lipinski rule of five
Passes (1 violation)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1

O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1

7 rings, 33 atoms.

61 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.

Mergocriptine suppliers

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Mergocriptine 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

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 Mergocriptine is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

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

What is Mergocriptine?

Mergocriptine is a chemical substance with the molecular formula C33H43N5O5 and a molar mass of 589.74 g/mol. Its CAS registry number is 81968-16-3.

What is the CAS number of Mergocriptine?

The CAS registry number of Mergocriptine is 81968-16-3.

What is the molecular formula and weight of Mergocriptine?

The molecular formula of Mergocriptine is C33H43N5O5 and its molar mass is 589.74 g/mol.

What is Mergocriptine used for?

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

Is Mergocriptine hazardous?

No GHS hazard classification for Mergocriptine 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 Mergocriptine?

Mergocriptine is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Mergocriptine?

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

What is the price of Mergocriptine?

Suppliers quote Mergocriptine 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 Mergocriptine

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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