3-(4-chlorophenyl)-6-hydroxy-2-sulfanyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 266560
• Molecular Formular: C10H7ClN2O2S
• Molecular Mass: 254.69278
• Monoisotopic Mass: 253.99167615
• SMILES: c1(n(c(=O)cc(n1)O)c1ccc(cc1)Cl)S
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nc(cc1=O)O
• InChI: InChI=1S/C10H7ClN2O2S/c11-6-1-3-7(4-2-6)13-9(15)5-8(14)12-10(13)16/h1-5,14H,(H,12,16)
• InChIKey: NWWCKIHSDXBUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-6-hydroxy-2-sulfanyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-6-hydroxy-2-sulfanylpyrimidin-4-one
• Synonyms: 3-(4-chlorophenyl)-6-hydroxy-2-sulfanyl-3,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD05881565
• PubChem SID: 164322470
• PubChem CID: 885501

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.5761408
• Log P: 3.0994883
• Molar Refractivity: 73.3756 cm^3
• Polarizability: 24.278717 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 5.7340646
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9123278

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 2.978

Product Information

• Purity: 95%