5-Pyrimidinecarboxylic acid, 4-amino-2-(methylthio)-, ethyl ester

HCID 222666CAS 776-53-4

기본 정보

표준 SMILES: CCOC(=O)c1cnc(SC)nc1N
InChIKey: QINRQIZOBCQKAZ-UHFFFAOYSA-N
분자식: C8H11N3O2S
평균 분자량: 213.26 g/mol
단동위원소 질량: 213.05719759

이름 및 식별자

우선 이름: 5-Pyrimidinecarboxylic acid, 4-amino-2-(methylthio)-, ethyl ester
IUPAC: ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate
영어명: Ethyl 4-amino-2-(methylthio)pyrimidine-5-carboxylate
분자식: C8H11N3O2S
분자량: 213.26

이름 및 동의어

776-53-45-Pyrimidinecarboxylic acid, 4-amino-2-(methylthio)-, ethyl esterRefChem:1073276Ethyl 4-amino-2-(methylthio)pyrimidine-5-carboxylateEthyl 4-amino-2-(methylthio)pyrimidin-5-carboxylateethyl 4-amino-2-(methylsulfanyl)pyrimidine-5-carboxylateMFCD000907814-Amino-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl esterethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate4-amino-2-(methylthio)-5-pyrimidinecarboxylic acid ethyl esterC8H11N3O2SChemDiv3_014680

이름 더 보기

4-Amino-2-(methylthio)-4-AMINO-2-METHYLSULFANYL-PYRIMIDINE-5-CA...hyl 4-aMino-2-(Methylthio)pyriMidine-5-carboxylatethyl 4-aMino-2-(Methylthio)pyriMidine-5-carboxylateEthyl 4-aMino-2-(Methylthio)-5-pyriMidinecarboxylateethyl 4-azanyl-2-methylsulfanyl-pyrimidine-5-carboxylate

ethyl 4-amino-2-methylsulfanyl-pyrimidine-5-carboxylateMLS000554777cid_222666NSC 9310ethyl 4-amino-2-(methylsulfanyl)-5-pyrimidinecarboxylateSMR000146894Ethyl 4-amino-2-methylmercaptopyrimidine-5-carboxylateNSC9310

데이터베이스 식별자

CAS: 776-53-4
PubChem CID: 222666
DTXSID: DTXSID30278699
ChEMBL: CHEMBL1713273
EC Number: 668-974-5
Nikkaji: J3.019.844A

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 103 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 203

물리화학적 성질

녹는점: 127 · 127-128 °C
끓는 점: 370.3 · 370.3±22.0 °C(Predicted)
밀도: 1.31 · 1.31±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: solid
산도 계수 (pKa): 2.46 · 2.46±0.10(Predicted)
InChI: InChI=1S/C8H11N3O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3,(H2,9,10,11)
InChIKey: QINRQIZOBCQKAZ-UHFFFAOYSA-N
SMILES: C1(SC)=NC=C(C(OCC)=O)C(N)=N1

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Sens. 1 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 29335990
risk_code: 43
hazard_code: Xi
safety_code: 36/37-24/25
Hazard Classifications: Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Ethyl 4-amino-2-(methylthio)pyrimidine-5-carboxylate is used for preparation of pyrimidopyrimidines as protein kinase inhibitors.

상·하류 제품 정보

상류 원료

공급사50 곳

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