7-cyclopropyl-1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylic acid

• ChemBase ID: 254973
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: c12n(c(=O)[nH]c(=O)c1c(cc(n2)C1CC1)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(=O)[nH]c(=O)n2C)C1CC1
• InChI: InChI=1S/C12H11N3O4/c1-15-9-8(10(16)14-12(15)19)6(11(17)18)4-7(13-9)5-2-3-5/h4-5H,2-3H2,1H3,(H,17,18)(H,14,16,19)
• InChIKey: YNAAJIOEGXJCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyclopropyl-1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 7-cyclopropyl-1-methyl-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• Synonyms: 7-cyclopropyl-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD08753959
• PubChem SID: 164310883
• PubChem CID: 18802049

CALCULATED PROPERTIES

• Acid pKa: 4.1444435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8149507
• LogD (pH = 7.4): -2.520179
• Log P: 0.55654806
• Molar Refractivity: 64.2955 cm^3
• Polarizability: 23.653309 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.994

Product Information

• Purity: 95%