5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic Acid

HCID 11073792

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 253870-02-9
표준 SMILES: Cc1[nH]c(C=O)c(C)c1C(=O)O
InChIKey: YCIHQDVIAISDPS-UHFFFAOYSA-N
분자식: C8H9NO3
평균 분자량: 167.16 g/mol
단동위원소 질량: 167.05824315

이름 및 식별자

우선 이름: 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic Acid
IUPAC: 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
영어명: 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
분자식: C8H9NO3
분자량: 167.16

이름 및 동의어

5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic Acid253870-02-91H-PYRROLE-3-CARBOXYLIC ACID, 5-FORMYL-2,4-DIMETHYL-DTXSID10454191RefChem:536029DTXCID40405010607-716-85-FORMYL-2,4-DIMETHYLPYRROLE-3-CARBOXYLIC ACIDMFCD062023423,5-Dimethyl-2-formylpyrrole-4-carboxylic acidSunitinib Impurity 223,5-dimethyl-2-formyl-1h-pyrrole-4-carboxylic acid

이름 더 보기

5-Formyl-2-2,4-dimethyLSunitinib Impurity 27Sunitinib interMediate5-ForMyl-2,4-diMethyl-1H-4-dimethyl-1H-pyrrole-3-carboxylic acid5-Formyl-2-4-dimethylpyrole-2-carboxylic Acid

5-Formyl-2,4-dimethyl-3-pyrrolecarboxylic Acid3Y-00542,4-dimethyl-5-formylpyrrole-3-carboxylic acid1H-Pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-; 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid; 2,4-Dimethyl-5-formyl-1H-pyrrole-3-carboxylic acid; 2,4-Dimethyl-5-formylpyrrole-3-carboxylic acid; 5-Formyl-2,4-dimethylpyrrole-3-carboxylic acidSCHEMBL3941395-formyl-2,4-dimethyl-1H-pyrrole-3- carboxylic acid2,4-Dimethyl-5-formyl-1H-pSBB053097

데이터베이스 식별자

CAS: 253870-02-9
PubChem CID: 11073792
DTXSID: DTXSID10454191
EC Number: 607-716-8
Nikkaji: J1.979.949B

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 70.2 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 204

물리화학적 성질

녹는점: 283 °C · 283°C(lit.)
끓는 점: 374.9 · 374.9±42.0 °C(Predicted)
밀도: 1.342 · 1.342±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 수용성 염기(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 5.56 · 5.56±0.50(Predicted)
물리적 상태: 고체
색상: 베이지색
수용성: 물에 약간 용해됩니다.
InChI: InChI=1S/C8H9NO3/c1-4-6(3-10)9-5(2)7(4)8(11)12/h3,9H,1-2H3,(H,11,12)
InChIKey: YCIHQDVIAISDPS-UHFFFAOYSA-N
SMILES: N1C(C=O)=C(C)C(C(O)=O)=C1C

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 72.5% (29 of 40) of all reports.

Warning

H302 (17.5%): 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)

Aggregated GHS information provided per 40 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.