CAS 10514-61-1 4,5-Diethyl 1-methyl-1H-pyrazole-4,5-dicarboxylate (HCID 67041728)

기본 정보

CAS: 10514-61-1
표준 SMILES: CCOC(=O)c1cnn(C)c1C(=O)OCC
InChIKey: SDMCYZMWHMFJEU-UHFFFAOYSA-N
분자식: C10H14N2O4
평균 분자량: 226.23 g/mol
단동위원소 질량: 226.09535693

이름 및 식별자

우선 이름: 4,5-Diethyl 1-methyl-1H-pyrazole-4,5-dicarboxylate
IUPAC: diethyl 1-methylpyrazole-4,5-dicarboxylate
영어명: diethyl 1-Methyl-1H-pyrazole-4,5-dicarboxylate
분자식: C10H14N2O4
분자량: 226.23

이름 및 동의어

10514-61-14,5-Diethyl 1-methyl-1H-pyrazole-4,5-dicarboxylateRefChem:285355Diethyl 1-methyl-1H-pyrazole-4,5-dicarboxylatediethyl 2-methylpyrazole-3,4-dicarboxylateMFCD22420299Diethyl1-methyl-1H-pyrazole-4,5-dicarboxylateSCHEMBL14581292-Methyl-2H-pyrazole-3,4-dicarboxylic acid diethyl esterSDMCYZMWHMFJEU-UHFFFAOYSA-NDTXSID401229968KAA51461

이름 더 보기

1-Methyl-1H-pyrazole-4,5-dicarboxylic acid diethyl ester1H-Pyrazole-4,5-dicarboxylic acid, 1-methyl-, 4,5-diethyl ester

AKOS024273193DA-15948SY086805CS-0376223EN300-193142H42739F429096

데이터베이스 식별자

CAS: 10514-61-1
PubChem CID: 67041728
DTXSID: DTXSID401229968

물성

구조 계산 물성

XLogP: 1
극성 표면적: 70.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 16
형식 전하: 0
복잡도: 270

물리화학적 성질

끓는 점: 100 · 100-105 °C
밀도: 1.21 · 1.21±0.1 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): -1.58 · -1.58±0.10(Predicted)
InChI: InChI=1S/C10H14N2O4/c1-4-15-9(13)7-6-11-12(3)8(7)10(14)16-5-2/h6H,4-5H2,1-3H3
InChIKey: SDMCYZMWHMFJEU-UHFFFAOYSA-N
SMILES: N1(C)C(C(OCC)=O)=C(C(OCC)=O)C=N1