CAS 800401-84-7 5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (HCID 44630705)

기본 정보

CAS: 800401-84-7
표준 SMILES: O=C(O)c1cc2cc(Cl)cnc2[nH]1
InChIKey: YMSGAOPCRLRFMT-UHFFFAOYSA-N
분자식: C8H5ClN2O2
평균 분자량: 196.59 g/mol
단동위원소 질량: 196.00395508

이름 및 식별자

우선 이름: 5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
IUPAC: 5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
현지명: 1H-피롤로[2,3-b]피리딘-2-카복실산,5-클로로-
영어명: 1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 5-chloro-
분자식: C8H5ClN2O2
분자량: 196.59

이름 및 동의어

5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid800401-84-7DTXSID406600015-Chloro-1H-pyrrolo(2,3-b)pyridine-2-carboxylic acidRefChem:302255DTXCID10610750690-942-4MFCD098786895-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylicacid1H-PYRROLO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID, 5-CHLORO-5-CHLORO-7-AZAINDOLE-2-CARBOXYLIC ACID5-chloro-1H-pyrrolo[2

이름 더 보기

1H-피롤로[2,3-b]피리딘-2-카복실산,5-클로로-5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbo×ylic acid5-chloro-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid5-CHLORO-1H-PYRROLO[2,3-B]PYRIDINE-2-CARBOXYLI 800401-84-7

3-b]pyridine-2-carboxylicacidSCHEMBL2106960YMSGAOPCRLRFMT-UHFFFAOYSA-NSC2521AKOS006310154FF-0745PB13183SY006971

데이터베이스 식별자

CAS: 800401-84-7
PubChem CID: 44630705
DTXSID: DTXSID40660001
EC Number: 690-942-4

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 66 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 224

물리화학적 성질

밀도: 1.644 · 1.644±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 3.84 · 3.84±0.30(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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.