CAS 80875-98-5 2-Carboxyoctahydroindole, (2S,3aS,7aS)- (HCID 7408452)

이름 및 식별자

우선 이름: 2-Carboxyoctahydroindole, (2S,3aS,7aS)-
IUPAC: (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
영어명: L-Octahydroindole-2-carboxylic acid
분자식: C9H15NO2
분자량: 169.22

이름 및 동의어

80875-98-5(2S,3aS,7aS)-octahydro-1H-indole-2-carboxylic acid(2S,3aS,7aS)-Octahydroindole-2-carboxylic acid(2S,3AS,7AS)-2-Carboxyoctahydroindole2-Carboxyoctahydroindole, (2S,3aS,7aS)-1H-Indole-2-carboxylic acid, octahydro-, (2S,3aS,7aS)-(2S,3AS,7AS)-PERHYDROINDOLE-2-CARBOXYLIC ACID2-Carboxyoctahydroindole, (2S,3aS,7aS)-(-)-DTXSID00230764Perindopril tert-butylamine specified impurity A [EP]1H-Indole-2-carboxylic acid, octahydro-, (2S-(2alpha,3abeta,7abeta))-1H-INDOLE-2-CARBOXYLIC ACID, OCTAHYDRO-, (2S-(2.ALPHA.,3A.BETA.,7A.BETA.))-

이름 더 보기

(2R,3aR,7aR)-octahydro-1H-indole-2-carboxylic acid(2S,3αS,7αS)-Octahydro-1H-indole-2-carboxylic acidL-Oic-OH(2S,3aS,7aS)-Octahydro-2-indolecarboxylicacidperindopril impurityPerindopril Related Compound 7OCTAHYDRO-INDOLE-2-CARBOXYLIC ACIDL-(2S,3aS,7aS)-Octahydroindole-2-carboxylic Acid1H-Indole-2-carboxylicacid,octahydro-,(2S,3aS,7aS)-(9CI)

PERINDOPRIL TERT-BUTYLAMINE IMPURITY A [EP IMPURITY]PERINDOPRIL TERT-BUTYLAMINE IMPURITY A (EP IMPURITY)RefChem:468184DTXCID30153255Perindopril tert-butylamine specified impurity A617-180-7H-OIC-OHL-Octahydroindole-2-carboxylic acid

데이터베이스 식별자

CAS: 80875-98-5
PubChem CID: 7408452
DTXSID: DTXSID00230764
UNII: 9ID44U804I
EC Number: 617-180-7
Nikkaji: J176.761E

물성

구조 계산 물성

XLogP: -1
극성 표면적: 49.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 193

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

녹는점: 275 · 275-277°C
끓는 점: 318.6 · 318.6±25.0 °C(Predicted)
밀도: 1.135 · 1.135±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올(약간 용해됨), 물(약간 용해됨)
산도 계수 (pKa): 2.47 · 2.47±0.20(Predicted)
색상: 흰색에서 황백색까지
수소이온지수(pH): -50 · -50 (c=1 in methanol)
수용성: 메탄올과 물에 용해됩니다.
주요 응용: 제약
InChI: InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m0/s1
InChIKey: CQYBNXGHMBNGCG-FXQIFTODSA-N
SMILES: N1[C@]2([H])[C@@]([H])(CCCC2)C[C@H]1C(O)=O
LogP: 0.3 at · 0.3 at 25℃ and pH5

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 29.4% (5 of 17) of reports.

Warning

H315 (58.8%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 17 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.