Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate

HCID 78537CAS 4815-30-9

기본 정보

표준 SMILES: CCOC(=O)c1sc(N)c(C(=O)OCC)c1C
InChIKey: DGVXLHAJVRRLGV-UHFFFAOYSA-N
분자식: C11H15NO4S
평균 분자량: 257.31 g/mol
단동위원소 질량: 257.07217896

이름 및 식별자

우선 이름: Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
IUPAC: diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
영어명: Diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate
분자식: C11H15NO4S
분자량: 257.31

이름 및 동의어

4815-30-9Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylateDTXSID90197438EINECS 225-388-0NSC 149763RefChem:587174DTXCID00119929225-388-0Diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylatediethyl 2-amino-4-methylthiophene-3,5-dicarboxylateMFCD000054502,4-diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate

이름 더 보기

AURORA 879AKOS 92572AKOS B000492AKOS MSC-0432ASISCHEM S46503AKOS BBS-00002544VITAS-BB TBB000636ART-CHEM-BB B000492IFLAB-BB F1386-0052OTAVA-BB BB0111000946

2-Amino-3,5-bis(ethoxycarbonyl)-4-methylthiophenediethyl 5-amino-3-methyl-thiophene-2,4-dicarboxylate2,4-Thiophenedicarboxylic acid, 5-amino-3-methyl-, diethyl esterBIDD:GT0567NSC-1497632-Amino-4-methyl-3,5-bis(ethoxycarbonyl)thiophenF0095-16545-Amino-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester

데이터베이스 식별자

CAS: 4815-30-9
PubChem CID: 78537
DTXSID: DTXSID90197438
ChEMBL: CHEMBL1319821
UNII: X96G3E9DPK
EC Number: 225-388-0
Nikkaji: J124.106K

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 107 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 6
무거운 원자 수: 17
형식 전하: 0
복잡도: 297

실험 및 물리화학적 성질

Solubility4.4 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 105 · 105-108 °C(lit.)
끓는 점: 372.6 · 372.6±37.0 °C(Predicted)
밀도: 1.3137 · 1.3137 (rough estimate)
굴절률: 1.55 · 1.5500 (estimate)
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): -0.53 · -0.53±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 약간 노란색에서 베이지색 노란색

화학적 성질

slightly yellow to beige-yellow crystalline powder

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)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-60-37
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

용도Diethyl 5-Amino-3-methylthiophene-2,4-dicarboxylate is used as a reagent in the synthesis of novel pyrazolo-pyrimidinones as dipeptidyl peptidase IV (DPP-IV) inhibitors in diabetes. It is also used in the synthesis of N-phenylthieno[2,3-d]pyrimidin-4-amines which act as inhibitors of fibroblast grow factor receptor 1 and therefore may be further used as anticancer agents.