CAS 73781-88-1 Ethyl 2-(methylthio)pyrimidine-5-carboxylate (HCID 10442716)

기본 정보

CAS: 73781-88-1
표준 SMILES: CCOC(=O)c1cnc(SC)nc1
InChIKey: LVNRRUKCFUSBDL-UHFFFAOYSA-N
분자식: C8H10N2O2S
평균 분자량: 198.24 g/mol
단동위원소 질량: 198.04629856

이름 및 식별자

우선 이름: Ethyl 2-(methylthio)pyrimidine-5-carboxylate
IUPAC: ethyl 2-methylsulfanylpyrimidine-5-carboxylate
영어명: 2-(Methylthio)-5-pyrimidinecarboxylic acid ethyl ester
분자식: C8H10N2O2S
분자량: 198.24

이름 및 동의어

73781-88-1Ethyl 2-(methylthio)pyrimidine-5-carboxylateDTXSID60439953RefChem:342524DTXCID40390775640-608-92-(Methylthio)-5-pyrimidinecarboxylic acid ethyl esterETHYL 2-(METHYLTHIO)-5-PYRIMIDINECARBOXYLATEethyl 2-(methylsulfanyl)pyrimidine-5-carboxylateEthyl 2-methylsulfanylpyrimidine-5-carboxylateMFCD07779178Ethyl2-(Methylthio)pyrimidine-5-carboxylate

이름 더 보기

2-Methylsulfanyl-pyriMidine-5-carboxylic acidETHYL-2-THIOM2-(Methylthio)-5-pyrLemborexant Impurity 15ETHYL-2-THIOMETHYL-PYRIMIDINE-5-CAROXYLATEEthyl (2-methylthio)-5-pyrimidine canboxylate2-METHYLTHIO-5-PYRIMIDINECARBOXYLIC ACID ETHYL ESTER

AC-266495-Pyrimidinecarboxylic acid, 2-(methylthio)-, ethyl esterLemborexant Impurity 1Lemborexant Impurity 37A9501AM20100713ETHYL-2-THIOMETHYL-PYRIMIDINE-5-CARBOXYLATESCHEMBL243831

데이터베이스 식별자

CAS: 73781-88-1
PubChem CID: 10442716
DTXSID: DTXSID60439953
EC Number: 640-608-9
Nikkaji: J528.912B

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 77.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 13
형식 전하: 0
복잡도: 170

물리화학적 성질

녹는점: 38 · 38-40 °C
끓는 점: 313.5 · 313.5±15.0 °C(Predicted)
밀도: 1.24 · 1.24±0.1 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): -0.77 · -0.77±0.22(Predicted)
InChI: InChI=1S/C8H10N2O2S/c1-3-12-7(11)6-4-9-8(13-2)10-5-6/h4-5H,3H2,1-2H3
InChIKey: LVNRRUKCFUSBDL-UHFFFAOYSA-N
SMILES: C1(SC)=NC=C(C(OCC)=O)C=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): 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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.