6-{[(4-chlorophenyl)sulfanyl]methyl}-2-methylpyrimidin-4-ol

• ChemBase ID: 40471
• Molecular Formular: C12H11ClN2OS
• Molecular Mass: 266.74654
• Monoisotopic Mass: 266.02806166
• SMILES: n1c(cc(nc1C)CSc1ccc(Cl)cc1)O
• Canonical SMILES: Clc1ccc(cc1)SCc1cc(O)nc(n1)C
• InChI: InChI=1S/C12H11ClN2OS/c1-8-14-10(6-12(16)15-8)7-17-11-4-2-9(13)3-5-11/h2-6H,7H2,1H3,(H,14,15,16)
• InChIKey: ZEXDFZXJSACABT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(4-chlorophenyl)sulfanyl]methyl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{[(4-chlorophenyl)sulfanyl]methyl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{[(4-Chlorophenyl)sulfanyl]methyl}-2-methyl-4-pyrimidinol

Database IDs

• CAS Number: 886361-45-1
• MDL Number: MFCD08056612
• PubChem SID: 162045234
• PubChem CID: 18525985

CALCULATED PROPERTIES

• Acid pKa: 11.975283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6641757
• LogD (pH = 7.4): 3.6641731
• Log P: 3.6641843
• Molar Refractivity: 71.4428 cm^3
• Polarizability: 27.260456 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%