2-{4-oxo-3H,4H-pyrido[2,3-d]pyrimidin-3-yl}acetic acid

• ChemBase ID: 114057
• Molecular Formular: C9H7N3O3
• Molecular Mass: 205.17018
• Monoisotopic Mass: 205.0487411
• SMILES: n1(c(=O)c2c(nc1)nccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)cccn2
• InChI: InChI=1S/C9H7N3O3/c13-7(14)4-12-5-11-8-6(9(12)15)2-1-3-10-8/h1-3,5H,4H2,(H,13,14)
• InChIKey: LAJVSGQTTAHCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-oxo-3H,4H-pyrido[2,3-d]pyrimidin-3-yl}acetic acid
• IUPAC Traditional name: {4-oxopyrido[2,3-d]pyrimidin-3-yl}acetic acid
• Synonyms: (4-oxopyrido[2,3-{d}]pyrimidin-3(4{H})-yl)acetic acid

Database IDs

• MDL Number: MFCD14546961
• PubChem SID: 162100567
• PubChem CID: 33675845

CALCULATED PROPERTIES

• Acid pKa: 2.7891912
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8489616
• LogD (pH = 7.4): -3.6918612
• Log P: -0.19681373
• Molar Refractivity: 52.0373 cm^3
• Polarizability: 18.43073 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.79

Product Information

• Purity: 95+%