Methyl 9H-pyrido(3,4-b)indole-3-carboxylate

HCID 107704CAS 69954-48-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UKHFPVCOXBJPIN-UHFFFAOYSA-N
분자식: C13H10N2O2
평균 분자량: 226.23 g/mol
단동위원소 질량: 226.07422756

개요

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

이름 및 식별자

우선 이름: Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
IUPAC: methyl 9H-pyrido[3,4-b]indole-3-carboxylate
영어명: β-Carboline-3-carboxylic acid methyleste R
분자식: C13H10N2O2
분자량: 226.23

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

CAS: 69954-48-9
PubChem CID: 107704
DTXSID: DTXSID40990214
ChEMBL: CHEMBL453066
ChEBI: CHEBI:92505
UNII: I2A008F6YL
EC Number: 636-219-9
Nikkaji: J227.941J

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 55 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 308

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 265 °C · 265 °C (dec.)(lit.)
끓는 점: 466.7 · 466.7±25.0 °C(Predicted)
밀도: 1.353 · 1.353±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 14.44 · 14.44±0.40(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 1건

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.