Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate

HCID 75526

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 2199-55-5
표준 SMILES: CCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1C
InChIKey: XSBSXJAYEPDGSF-UHFFFAOYSA-N
분자식: C12H17NO4
평균 분자량: 239.27 g/mol
단동위원소 질량: 239.11575802

이름 및 식별자

우선 이름: Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
IUPAC: diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
영어명: Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
분자식: C12H17NO4
분자량: 239.27

이름 및 동의어

Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl esterEINECS 219-431-2AI3-19854NSC 2046NSC 5685RefChem:587072219-431-22436-79-5Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylateKnorr's pyrrole3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester

이름 더 보기

DIETHYL 3,5-DITIMTEC-BB SBB003220RARECHEM AL BI 0939Sunitinib Impurity 342,4-Dimethyl-3,5-diethoxycarbonyl-pyrroleDiethyl 2,4-Dimethylpyrrole-3,5-DicarbonateDiethyl 3,5-dimethylpyrrole-2,4-dicarboxylate

2,4-diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylateDiethyl 2,4-dimethyl-1H-pyrrole-3,5-dicarboxylateMFCD000052182,4-Dimethyl-3,5-dicarbethoxypyrrole2199-55-5Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl esterDiethyl 3,5-Dimethyl-2,4-pyrroledicarboxylate2,5-dicarbethoxypyrrole

데이터베이스 식별자

CAS: 2199-55-5、2436-79-5
PubChem CID: 75526
DTXSID: DTXSID60947225
ChEMBL: CHEMBL1596751
EC Number: 219-431-2
Nikkaji: J99.837K

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 68.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 17
형식 전하: 0
복잡도: 292

물리화학적 성질

녹는점: 135 · 135-136 °C(lit.)
끓는 점: 381.93 °C · 381.93°C (rough estimate)
밀도: 1.1724 · 1.1724 (rough estimate)
굴절률: 1.53 · 1.5300 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 14.69 · 14.69±0.50(Predicted)
색상: Light yellow to Yellow to Orange
InChI: InChI=1S/C12H17NO4/c1-5-16-11(14)9-7(3)10(13-8(9)4)12(15)17-6-2/h13H,5-6H2,1-4H3
InChIKey: XSBSXJAYEPDGSF-UHFFFAOYSA-N
SMILES: N1C(C)=C(C(OCC)=O)C(C)=C1C(OCC)=O
LogP: 3.85 · 3.850 (est)
NIST: 1 H-Pyrrole-2,4-dicarboxylic · 1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl ester(2436-79-5)

화학적 성질

light yellow to light pink

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.