2,3,4,9-테트라하이드로-1H-B-카볼린-3-카복실산메틸에스테르

2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid methyl ester

HCID 177728CAS 16253-64-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)C1Cc2c([nH]c3ccccc23)CN1
InChIKey: QZGCHMZBGHVZFB-UHFFFAOYSA-N
분자식: C13H14N2O2
평균 분자량: 230.26 g/mol
단동위원소 질량: 230.10552769

이름 및 식별자

우선 이름: 2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid methyl ester
IUPAC: methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
현지명: 2,3,4,9-테트라하이드로-1H-B-카볼린-3-카복실산메틸에스테르
영어명: 2,3,4,9-TETRAHYDRO-1H-B-CARBOLINE-3-CARBOXYLIC ACID METHYL ESTER
분자식: C13H14N2O2
분자량: 230.26

이름 및 동의어

2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid methyl esterRefChem:441712801-613-316253-64-8methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate2,3,4,9-Tetrahydro-1H-b-carboline-3-carboxylic acid methyl esterMethyl 2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylateMFCD00642923METHYL 1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLATE(+/-)-Methyl 1,2,3,4-Tetrahydro-beta-carboline-3-carboxylateMethyl2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylateChemDiv1_000390

이름 더 보기

2,3,4,9-테트라하이드로-1H-B-카볼린-3-카복실산메틸에스테르SMR000019205STOCK1N-27701.beta.-Carbocin-3-carboxylic acid, methyl(ester)(±)-Methyl 1,2,3,4-Tetrahydro-β-carboline-3-carboxylate2,3,4,9-TETRAHYDRO-1H-B-CARBOLINE-3-CARBOXYLIC ACID METHmethyl 2,3,4,9-tetrahydro-1H-pyrido[5,4-b]indole-3-carboxylate

MLS000084859CHEMBL358326SCHEMBL1491317SCHEMBL19161142SCHEMBL30148072HMS588B16(S)-2,3,4,9-Tetrahydro-1H-pyridol[3,4-b]-3-indolecarboxylic acid methyl esterDTXSID901357233

데이터베이스 식별자

CAS: 16253-64-8
PubChem CID: 177728
DTXSID: DTXSID901357233
ChEMBL: CHEMBL358326
EC Number: 801-613-3

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 54.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 308

물리화학적 성질

녹는점: 190 · 190-192 °C (decomp)
끓는 점: 401.9 · 401.9±45.0 °C(Predicted)
밀도: 1.262 · 1.262±0.06 g/cm3(Predicted)
산도 계수 (pKa): 17.21 · 17.21±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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야 · 1건

용도(±)-Methyl 1,2,3,4-Tetrahydro-β-carboline-3-carboxylate, is an intermediate used for the synthesis of various pharmacutical and biologically active compounds. It is used for the synthesis of the marine indole alkaloid Eudistomin U. It is also an intermediate for the synthesis of Biriperone (B399750).