CAS 330785-81-4 Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(methylsulfanyl)pyrimidine-5-carboxylate (HCID 22025927)

基本情報

CAS: 330785-81-4
標準SMILES: CCOC(=O)c1cnc(SC)nc1NCc1ccc(OC)c(Cl)c1
InChIKey: WLOQDGSMJNYRRC-UHFFFAOYSA-N
分子式: C16H18ClN3O3S
平均分子量: 367.9 g/mol
単同位体質量: 367.07574012

名称と識別子

優先名称: Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(methylsulfanyl)pyrimidine-5-carboxylate
IUPAC: ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
英語名: (5-PyriMidinecarboxylicacid, 4-[[(3-chloro-4-Methoxyphenyl)Methyl]aMino]-2-(Methylthio)-,ethyl ester)
分子式: C16H18ClN3O3S
分子量: 367.85

名称と別名

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

名称をさらに表示

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

物性

構造計算による物性

XLogP: 4.2
極性表面積: 98.6 Å²
水素結合供与体数: 1
水素結合受容体数: 7
回転可能結合数: 8
重原子数: 24
形式電荷: 0
複雑度: 405

物理化学的性質

沸点: 514.9 · 514.9±45.0 °C(Predicted)
比重(密度): 1.33 · 1.33±0.1 g/cm3 (20 ºC 760 Torr)
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): 2.7 · 2.70±0.10(Predicted)
外見: powder
色: White
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

安全と法規制

GHS分類

GHS Classification · 3 件

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.

危険有害性情報

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

Hazard Classes and CategoriesNot Classified

安全データ

hs_code: 2933399990

化学と産業

応用分野

使用4-(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.