CAS 5442-91-1 4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (HCID 224709)

기본 정보

CAS: 5442-91-1
표준 SMILES: CCOC(=O)c1c(C)[nH]c(C(=O)O)c1C
InChIKey: DXKYHAPIBYYLJR-UHFFFAOYSA-N
분자식: C10H13NO4
평균 분자량: 211.21 g/mol
단동위원소 질량: 211.0844579

이름 및 식별자

우선 이름: 4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
IUPAC: 4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
현지명: 4-(에톡시카르보닐)-3,5-디메틸-1H-피롤-2-카르복실산
영어명: 4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
분자식: C10H13NO4
분자량: 211.21

이름 및 동의어

4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acidDTXSID70279620RefChem:516050DTXCID50230774818-778-25442-91-13,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid 4-ethyl ester4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acidMFCD00030408Sunitinib Impurity 401H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 4-ethyl ester4-(ethoxycarbonyl)-3,5-dimethylpyrrole-2-carboxylic acid

이름 더 보기

4-(에톡시카르보닐)-3,5-디메틸-1H-피롤-2-카르복실산Sunitinib Impurity 353,5-Dimethyl-4-carbethoxypyrrole-2-carbocyEthyl 5-carboxy-2,4-dimethyl-3-pyrrolecarboxylate3,5-Dimethyl-4-carbethoxy-pyrrole-2-carboxylic acid4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate4-Ethoxycarbonyl-3,5-dimethylpyrrole-2-carboxylic acid3,5-Dimethylpyrrole-2,4-dicarboxylic acid 4-ethyl ester

NSC13427TimTec1_008373MLS000055324SCHEMBL2472447CHEMBL1479734DXKYHAPIBYYLJR-UHFFFAOYSA-NHMS1557M13HMS2182E17

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 79.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 266

물리화학적 성질

녹는점: 202 °C · 202 °C (decomp)
끓는 점: 424.6 · 424.6±45.0 °C(Predicted)
밀도: 1.262 · 1.262±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 4.81 · 4.81±0.50(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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)

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

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

위험 등급: IRRITANT

화학 및 산업

응용 분야

용도4-(Ethoxycarbonyl)-3,5-dimethyl-1h-pyrrole-2-carboxylic acid

상·하류 제품 정보

하류 제품

에틸2,4-디메틸-1H-피롤-3-카르복실레이트

공급사81 곳

上海康恩博医药科技有限公司17510465506 · [email protected]

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

咸宁深蓝生物医药研发有限公司18171815831 · [email protected]

화합물 노트

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4-(에톡시카르보닐)-3,5-디메틸-1H-피롤-2-카르복실산