6-[(phenylsulfanyl)methyl]-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase ID: 40020
• Molecular Formular: C16H13N3OS
• Molecular Mass: 295.35892
• Monoisotopic Mass: 295.07793305
• SMILES: c1(nc(cc(n1)CSc1ccccc1)O)c1cnccc1
• Canonical SMILES: Oc1cc(CSc2ccccc2)nc(n1)c1cccnc1
• InChI: InChI=1S/C16H13N3OS/c20-15-9-13(11-21-14-6-2-1-3-7-14)18-16(19-15)12-5-4-8-17-10-12/h1-10H,11H2,(H,18,19,20)
• InChIKey: FFJXLOVSWAVXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(phenylsulfanyl)methyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-[(phenylsulfanyl)methyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• Synonyms: 6-[(Phenylsulfanyl)methyl]-2-(3-pyridinyl)-4-pyrimidinol

Database IDs

• MDL Number: MFCD06200916
• PubChem SID: 162044783
• PubChem CID: 2763369

CALCULATED PROPERTIES

• Acid pKa: 11.764095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7013464
• LogD (pH = 7.4): 3.7094457
• Log P: 3.7095687
• Molar Refractivity: 95.2678 cm^3
• Polarizability: 33.014885 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%