디메틸4,5-이미다졸디카르복실레이트

1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl ester

HCID 76810CAS 3304-70-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1nc[nH]c1C(=O)OC
InChIKey: CUIWFAXEALIQJS-UHFFFAOYSA-N
분자식: C7H8N2O4
평균 분자량: 184.15 g/mol
단동위원소 질량: 184.04840674

이름 및 식별자

우선 이름: 1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl ester
IUPAC: dimethyl 1H-imidazole-4,5-dicarboxylate
현지명: 디메틸4,5-이미다졸디카르복실레이트
영어명: Dimethyl 4,5-imidazoledicarboxylate
분자식: C7H8N2O4
분자량: 184.15

이름 및 동의어

Dimethyl imidazole-4,5-dicarboxylateNSC 44628NSC 44693Imidazole-4,5-dicarboxylic acid, dimethyl ester1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl esterRefChem:4384103304-70-9DIMETHYL 4,5-IMIDAZOLEDICARBOXYLATEDimethyl 1H-imidazole-4,5-dicarboxylate1H-Imidazole-4,5-dicarboxylic acid dimethyl ester4,5-dimethyl 1H-imidazole-4,5-dicarboxylate1H-Imidazole-4,5-dicarboxylic acid, dimethyl ester

이름 더 보기

디메틸4,5-이미다졸디카르복실레이트AKOS AU36-M357Dimethyl 4,5-imidazoledicarboxylate 97%Dimethyl 4,5-imidazoledicarboxylate,98%4,5-dimethyl 1H-imidazole-4,5-dicarboxyImidazole-4,5-dicarboxylic acid=dimethylDimethyl1H-Imidazole-4,5-dicarboxylate>

MFCD00051338Dimethyl 4,5-imidazole-dicarboxylateImidazole-4, dimethyl esterF0391-00041H-Imidazole-4, dimethyl ester4,5-Imidazoledicarboxylic acid, dimethyl esterTimTec1_005020MLS000767417

데이터베이스 식별자

CAS: 3304-70-9
PubChem CID: 76810
DTXSID: DTXSID1062966
ChEMBL: CHEMBL2134742
EC Number: 692-746-4
Nikkaji: J421.670I

물성

구조 계산 물성

XLogP: 0.4
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

실험 및 물리화학적 성질

Solubility>27.6 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 207 · 207-212 °C
끓는 점: 318.08 °C · 318.08°C (rough estimate)
밀도: 1.454 · 1.4540 (rough estimate)
굴절률: 1.52 · 1.5200 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 미세 결정성 분말
산도 계수 (pKa): 8.41 · 8.41±0.10(Predicted)
색상: 흰색에서 밝은 갈색까지
InChI: 1S/C7H8N2O4/c1-12-6(10)4-5(7(11)13-2)9-3-8-4/h3H,1-2H3,(H,8,9)
InChIKey: CUIWFAXEALIQJS-UHFFFAOYSA-N
SMILES: COC(=O)c1nc[nH]c1C(=O)OC
NIST: 4 · Dimethyl 4,5-imidazole-dicarboxylate(3304-70-9)
EPA: 1 H-Imidazole-4,5-dicarboxylic · 1H-Imidazole-4,5-dicarboxylic acid, dimethyl ester (3304-70-9)

화학적 성질

white to light brown fine crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29332900
risk_code: 41
safety_code: 24/25-39-26
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl ester: INACTIVE

응용 분야 · 1건

용도Dimethyl 1H-Imidazole-4,5-dicarboxylate is an intermediate used to prepare hedgehog signaling pathway inhibitors as antitumor agents. It is also used to synthesize imidazo[4,5-e][1,3]diazepine-4,8-diones with anti-hepatitis B and C virus activities in vitro.