디메틸1H-피라졸-3,5-디카르복실레이트

3,5-dimethyl 1H-pyrazole-3,5-dicarboxylate

HCID 1484491CAS 4077-76-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cc(C(=O)OC)[nH]n1
InChIKey: SIPQVJNEQSWAOK-UHFFFAOYSA-N
분자식: C7H8N2O4
평균 분자량: 184.15 g/mol
단동위원소 질량: 184.04840674

이름 및 식별자

우선 이름: 3,5-dimethyl 1H-pyrazole-3,5-dicarboxylate
IUPAC: dimethyl 1H-pyrazole-3,5-dicarboxylate
현지명: 디메틸1H-피라졸-3,5-디카르복실레이트
영어명: Dimethyl 1H-pyrazole-3,5-dicarboxylate
분자식: C7H8N2O4
분자량: 184.15

이름 및 동의어

3,5-dimethyl 1H-pyrazole-3,5-dicarboxylateRefChem:486907819-460-6dimethyl 1H-pyrazole-3,5-dicarboxylate4077-76-3Dimethyl Pyrazole-3,5-dicarboxylateMFCD009756021H-pyrazole-3,5-dicarboxylic acid dimethyl esterSMR000334768MLS000694894DTXSID60363300HMS2663G05

이름 더 보기

디메틸1H-피라졸-3,5-디카르복실레이트3,5-Dicarbomethoxypyrazole3,5-Bis(methoxycarbonyl)pyrazoleDimethyl 3,5-pyrazoledicarboxylate3,5-Bis(methoxycarbonyl)-1H-pyrazoleDimethyl 1H-pyrazol-3,5-dicarboxylateDimethyl 3,5-Pyrazoledicarboxylic acidPyrazole-3,5-dicarboxylic acid dimethyl ester1H-Pyrazole-3,5-dicarboxylic acid 3,5-dimethyl ester

3,5-pyrazoledicarboxylic acid dimethyl esterZ1201620743Dimethyl1H-pyrazole-3,5-dicarboxylate1H-Pyrazole-3,5-dicarboxylic acid, dimethyl esterA873229SCHEMBL680563,5-bis(methoxyformyl)pyrazoleCHEMBL1584353

데이터베이스 식별자

CAS: 4077-76-3
PubChem CID: 1484491
DTXSID: DTXSID60363300
ChEMBL: CHEMBL1584353
EC Number: 819-460-6
Nikkaji: J766.899F

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 81.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 13
형식 전하: 0
복잡도: 219

물리화학적 성질

녹는점: 151 · 151-152℃
끓는 점: 344 ℃ · 344℃
밀도: 1.346 · 1.346
인화점: 162 ℃ · 162℃
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): 8.08 · 8.08±0.10(Predicted)
색상: 하얀색
InChI: InChI=1S/C7H8N2O4/c1-12-6(10)4-3-5(9-8-4)7(11)13-2/h3H,1-2H3,(H,8,9)
InChIKey: SIPQVJNEQSWAOK-UHFFFAOYSA-N
SMILES: N1C(C(OC)=O)=CC(C(OC)=O)=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 2933199090
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도Dimethyl 1H-Pyrazole-3,5-dicarboxylate is used in preparation of substituted Dihydropyrazolopyrazinecarboxamide derivatives as EP3 receptor antagonists useful for treating diseases.