에틸2,4-디메틸-1H-피롤-3-카르복실레이트

Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate

HCID 137481

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 2199-51-1
표준 SMILES: CCOC(=O)c1c(C)c[nH]c1C
InChIKey: QWSFDUPEOPMXCV-UHFFFAOYSA-N
분자식: C9H13NO2
평균 분자량: 167.2 g/mol
단동위원소 질량: 167.09462866

이름 및 식별자

우선 이름: Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
IUPAC: ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
현지명: 에틸2,4-디메틸-1H-피롤-3-카르복실레이트
영어명: Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
분자식: C9H13NO2
분자량: 167.21

이름 및 동의어

2199-51-1ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate2,4-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl esterDTXSID80176414RefChem:1084737DTXCID7098905606-885-5Ethyl 2,4-dimethylpyrrole-3-carboxylate1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl esterMFCD01365811Sunitinib Impurity 41MLS000516371

이름 더 보기

에틸2,4-디메틸-1H-피롤-3-카르복실레이트Sunitinib Impurity 28Sunitinib malate INT IIIEthyl 2,4-diMethyl-1H-pyr...2,4-Dimethyl-3-carbethoxypyrrole4-dimethyl-1H-pyrrole-3-carboxylateETHYL 2,4-DIMETHYL-PYRROLE-3-CARBOXYLATEEthyl2,4-Dimethylpyrrole-3-carboxylate>2,4-Dimethyl-3-(ethoxycarbonyl)-1H-pyrrole

SCHEMBL13164332,4-dimethylpyrrole-3-carboxylic acid ethyl esterAKOS001063868AC-1930FS-2249SB21669NCGC00246080-01ethyl2,4-dimethyl-1H-pyrrole-3-carboxylate

데이터베이스 식별자

CAS: 2199-51-1
PubChem CID: 137481
DTXSID: DTXSID80176414
ChEMBL: CHEMBL1999809
EC Number: 606-885-5
Nikkaji: J783.164A

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 42.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 170

물리화학적 성질

녹는점: 122 · 122-123°C
끓는 점: 162 °C/11mmHg · 162°C/11mmHg(lit.)
밀도: 1.1222 · 1.1222 (rough estimate)
굴절률: 1.468 · 1.4680 (estimate)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: DMSO(용해성), 클로로포름(약간), 메탄올(약간)에 용해됨
산도 계수 (pKa): 16.44 · 16.44±0.50(Predicted)
물리적 상태: 고체
색상: 빨간색에서 매우 어두운 빨간색까지
InChI: InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h5,10H,4H2,1-3H3
InChIKey: QWSFDUPEOPMXCV-UHFFFAOYSA-N
SMILES: N1C=C(C)C(C(OCC)=O)=C1C
NIST: 2 · 2,4-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester(2199-51-1)

화학적 성질

White to light brown crystalline

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

HS 번호: 29337900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-45-22
위험 참고 사항: Irritant

화학 및 산업

응용 분야

용도ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate is used in the preparation of blue pyrrole dyes. It is also used as an intermediate in the synt hesis of receptor tyrosine kinase (RTK) inhibitors and their metabolites.