Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(methylsulfanyl)pyrimidine-5-carboxylate

HCID 22025927

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 330785-81-4
표준 SMILES: CCOC(=O)c1cnc(SC)nc1NCc1ccc(OC)c(Cl)c1
InChIKey: WLOQDGSMJNYRRC-UHFFFAOYSA-N
분자식: C16H18ClN3O3S
평균 분자량: 367.9 g/mol
단동위원소 질량: 367.07574012

이름 및 식별자

우선 이름: Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(methylsulfanyl)pyrimidine-5-carboxylate
IUPAC: ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
영어명: (5-PyriMidinecarboxylicacid, 4-[[(3-chloro-4-Methoxyphenyl)Methyl]aMino]-2-(Methylthio)-,ethyl ester)
분자식: C16H18ClN3O3S
분자량: 367.85

이름 및 동의어

EC 801-713-7Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(methylsulfanyl)pyrimidine-5-carboxylateEthyl 4-[(3-chloro-4-methoxybenzyl)amino]-2-(methylsulfanyl)pyrimidine-5-carboxylateRefChem:595161801-713-7330785-81-4Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(methylthio)pyrimidine-5-carboxylate(5-PyriMidinecarboxylicacid, 4-[[(3-chloro-4-Methoxyphenyl)Methyl]aMino]-2-(Methylthio)-,ethyl ester)ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylateMFCD17012695Avanafil Impurity Pethyl 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-(methylsulfanyl)pyrimidine-5-carboxylate

이름 더 보기

AvafilImpurity43RSYY（Lifitegrast)-1INTERMEDIATE OF AVANAFILAvanafil Intermediate Impurity5-Pyrimidinecarboxylicacid, 4-[[(3-chloro-4-methoxyphenyl)me...

ethyl 4-[(3-chloro-4-methoxybenzyl)amino]-2-(methylthio)pyrimidine-5-carboxylate5-Pyrimidinecarboxylicacid, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-(methylthio)-, ethyl ester4-(3-Chloro-4-methoxybenzylamino)-5-ethoxycarbonyl-2-methylthiopyrimidineethyl 4-(3-chloro-4-methoxybenzylamino)-2-(methylthio)pyrimidine-5-carboxylateAvanafil Intermediate IIWLOQDGSMJNYRRC-UHFFFAOYSA-N4-[[(3-Chloro-4-methoxyphenyl)methyl]amino]-2-(methylthio)-5-pyrimidinecarboxylic acid ethyl esterSCHEMBL1679801

데이터베이스 식별자

CAS: 330785-81-4
PubChem CID: 22025927
DTXSID: DTXSID50621709
EC Number: 801-713-7
Nikkaji: J2.749.045J

물성

구조 계산 물성

XLogP: 4.2
극성 표면적: 98.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 8
무거운 원자 수: 24
형식 전하: 0
복잡도: 405

물리화학적 성질

끓는 점: 514.9 · 514.9±45.0 °C(Predicted)
밀도: 1.33 · 1.33±0.1 g/cm3 (20 ºC 760 Torr)
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
산도 계수 (pKa): 2.7 · 2.70±0.10(Predicted)
물리적 상태: 가루
색상: 하얀색
InChI: InChI=1S/C16H18ClN3O3S/c1-4-23-15(21)11-9-19-16(24-3)20-14(11)18-8-10-5-6-13(22-2)12(17)7-10/h5-7,9H,4,8H2,1-3H3,(H,18,19,20)
InChIKey: WLOQDGSMJNYRRC-UHFFFAOYSA-N
SMILES: C1(SC)=NC=C(C(OCC)=O)C(NCC2=CC=C(OC)C(Cl)=C2)=N1

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: Active Update: 02-06-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/12724

Hazard Classes and CategoriesNot Classified

안전 데이터

HS 번호: 2933399990

화학 및 산업

응용 분야

용도4-(3-Chloro-4-methoxybenzylamino)-5-ethoxycarbonyl-2-methylthiopyrimidine is an intermediate for Avanafil (A794670) derivatives. Avanafil is a phosphodiesterase (PDE5) inhibitor, used to treat erectile dysfunction.