7-methyl-4-oxo-2-sulfanyl-3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylic acid

• ChemBase ID: 281663
• Molecular Formular: C9H7N3O3S
• Molecular Mass: 237.23518
• Monoisotopic Mass: 237.0208121
• SMILES: n1c2c(c(=O)[nH]c1S)c(C(=O)O)cc(n2)C
• Canonical SMILES: Cc1nc2nc(S)[nH]c(=O)c2c(c1)C(=O)O
• InChI: InChI=1S/C9H7N3O3S/c1-3-2-4(8(14)15)5-6(10-3)11-9(16)12-7(5)13/h2H,1H3,(H,14,15)(H2,10,11,12,13,16)
• InChIKey: MNMNCRDREKZHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-oxo-2-sulfanyl-3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 7-methyl-4-oxo-2-sulfanyl-3H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• Synonyms: 2-mercapto-7-methyl-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD13368259
• PubChem SID: 180667194
• PubChem CID: 47003429

CALCULATED PROPERTIES

• Acid pKa: 4.1340985
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5228299
• LogD (pH = 7.4): -2.9966967
• Log P: 0.9260901
• Molar Refractivity: 60.6625 cm^3
• Polarizability: 21.421867 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.991

Product Information

• Purity: 95%