Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

HCID 4685119CAS 57060-86-3

기본 정보

표준 SMILES: COC(=O)C1Cc2ccccc2CN1
InChIKey: YTNGWXICCHJHKA-UHFFFAOYSA-N
분자식: C11H13NO2
평균 분자량: 191.23 g/mol
단동위원소 질량: 191.09462866

이름 및 식별자

우선 이름: Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
IUPAC: methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
영어명: Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
분자식: C11H13NO2
분자량: 191.23

이름 및 동의어

methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate57060-86-379815-19-3DTXSID501000757RefChem:812463DTXCID10894578851-859-01,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid methyl esterMFCD03981003methyl 1,2,3,4-tetrahydro-isoquinoline-3-carboxylateCHEMBL2739393-isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, methyl ester, hydrochloride

이름 더 보기

AKOS BB-6889AKOS B020563ART-CHEM-BB B0205631,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID METHYL ESTER3-ISOQUINOLINECARBOXYLIC ACID, 1,2,3,4-TETRAHYDRO-, METHYL ESTER1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid methyl ester ,95%

Enamine_005288SCHEMBL1491698SCHEMBL10658578SCHEMBL29715383YTNGWXICCHJHKA-UHFFFAOYSA-NHMS1409A08ALBB-038689HCA06086

데이터베이스 식별자

CAS: 57060-86-3
PubChem CID: 4685119
DTXSID: DTXSID501000757
ChEMBL: CHEMBL273939
EC Number: 851-859-0
Nikkaji: J1.120.263B

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 38.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 217

물리화학적 성질

끓는 점: 110 °C · 110 °C(Press: 0.03 Torr)
밀도: 1.125 · 1.125±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 7.65 · 7.65±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.