5,7-dimethyl-2-sulfanylpyrido[2,3-d]pyrimidin-4-ol

• ChemBase ID: 232269
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: c12nc(nc(c1c(cc(n2)C)C)O)S
• Canonical SMILES: Cc1cc(C)c2c(n1)nc(nc2O)S
• InChI: InChI=1S/C9H9N3OS/c1-4-3-5(2)10-7-6(4)8(13)12-9(14)11-7/h3H,1-2H3,(H2,10,11,12,13,14)
• InChIKey: BPJWGHJLUSXUFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2-sulfanylpyrido[2,3-d]pyrimidin-4-ol
• IUPAC Traditional name: 5,7-dimethyl-2-sulfanylpyrido[2,3-d]pyrimidin-4-ol
• Synonyms: 2-Mercapto-5,7-dimethyl-pyrido[2,3-d]pyrimidin-4-ol

Database IDs

• MDL Number: MFCD00023906
• PubChem SID: 164288179
• PubChem CID: 5385914

CALCULATED PROPERTIES

• Acid pKa: 9.265418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.239978
• LogD (pH = 7.4): 2.2344062
• Log P: 2.2400715
• Molar Refractivity: 58.0993 cm^3
• Polarizability: 21.701706 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.739

Product Information

• Purity: 95%