CAS 69954-48-9 Methyl 9H-pyrido(3,4-b)indole-3-carboxylate (HCID 107704)

Substructure search Find similar structures

Basic information

CAS: 69954-48-9
Standard SMILES: COC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UKHFPVCOXBJPIN-UHFFFAOYSA-N
Molecular formula: C13H10N2O2
Average molar mass: 226.23 g/mol
Monoisotopic mass: 226.07422756

Overview

9H-pyrido[3,4-b]indole-3-carboxylic acid methyl ester is a member of beta-carbolines.

Names & identifiers

Preferred name: Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
IUPAC: methyl 9H-pyrido[3,4-b]indole-3-carboxylate
English name: β-Carboline-3-carboxylic acid methyleste R
Molecular formula: C13H10N2O2
Molecular weight: 226.23

Names & synonyms

69954-48-9beta-Carboline-3-carboxylic acid methyl estermethyl 9H-pyrido[3,4-b]indole-3-carboxylateMethyl beta-carboline-3-carboxylate3-Carbomethoxy-beta-carbolineI2A008F6YLDTXSID40990214Methyl 9H-Pyrido(3,4-b)indole-3-carboxylateRefChem:119221DTXCID401417319beta-CCMB-CARBOLINE-3-CARBOXYLICACIDMETHYLESTER

Show more names

β-CCMRo-22-7497Methyl β-carboline-3-carboxylateβ-Carboline-3-carboxylic acid methyleste R9H-Pyrido[3,4-b]indole-3-carboxylic acid methyl esterβ-CCM, 9H-Pyrido[3,4-b]indole-3-carboxylic acid methyl ester

CHEMBL4530669H-beta-Carboline-3-carboxylic acid methyl ester|A-CCMUNII-I2A008F6YLUKHFPVCOXBJPIN-UHFFFAOYSA-NBeta CCMLopac-E-002Biomol-NT_000273

Database identifiers

CAS: 69954-48-9

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 55 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 308

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 265 °C · 265 °C (dec.)(lit.)
Boiling point: 466.7 · 466.7±25.0 °C(Predicted)
Density: 1.353 · 1.353±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 14.44 · 14.44±0.40(Predicted)
FDA UNII: 2 A008F6YL · I2A008F6YL
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H302-H315-H312-H319-H332
Precautionary statements: 261 · P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: Xn

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36
Hazard statements: H335-H302-H315-H312-H319-H332
Precautionary statements: P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 1 item

Substances that act in the brain stem or spinal cord to produce tonic or clonic convulsions, often by removing normal inhibitory tone. They were formerly used to stimulate respiration or as antidotes to barbiturate overdose. They are now most commonly used as experimental tools.