4-chloro-6-(4-methylphenyl)-2-(methylsulfanyl)pyrimidine-5-carbonitrile

• ChemBase ID: 297509
• Molecular Formular: C13H10ClN3S
• Molecular Mass: 275.7566
• Monoisotopic Mass: 275.02839602
• SMILES: Cc1ccc(cc1)c1c(c(nc(n1)SC)Cl)C#N
• Canonical SMILES: N#Cc1c(Cl)nc(nc1c1ccc(cc1)C)SC
• InChI: InChI=1S/C13H10ClN3S/c1-8-3-5-9(6-4-8)11-10(7-15)12(14)17-13(16-11)18-2/h3-6H,1-2H3
• InChIKey: ASPBFSRVAPVCDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(4-methylphenyl)-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-6-(4-methylphenyl)-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• Synonyms: 4-Chloro-6-(4-methylphenyl)-2-(methylthio)pyrimidine-5-carbonitrile; 4-Chloro-5-cyano-2-methylthio-6-(p-tolyl)pyrimidine; 4-Chloro-5-cyano-6-(4-methylphenyl)-2-(methylthio)pyrimidine; 2-甲硫基-4-氯-5-氰基-6-对甲基苯基嘧啶

Database IDs

• CAS Number: 128640-74-4
• MDL Number: MFCD00975766
• PubChem SID: 180683040
• PubChem CID: 1475543

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.583554
• LogD (pH = 7.4): 4.583554
• Log P: 4.583554
• Molar Refractivity: 76.8203 cm^3
• Polarizability: 29.96185 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%