2-oxo-4-(pyridin-3-yl)-1,2-dihydropyrimidine-5-carboxylic acid

• ChemBase ID: 101719
• Molecular Formular: C10H7N3O3
• Molecular Mass: 217.18088
• Monoisotopic Mass: 217.0487411
• SMILES: c1(c(nc(=O)[nH]c1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c(=O)nc1c1cccnc1
• InChI: InChI=1S/C10H7N3O3/c14-9(15)7-5-12-10(16)13-8(7)6-2-1-3-11-4-6/h1-5H,(H,14,15)(H,12,13,16)
• InChIKey: DSLRGJVTKZHFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-(pyridin-3-yl)-1,2-dihydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-oxo-4-(pyridin-3-yl)-1H-pyrimidine-5-carboxylic acid
• Synonyms: 2-oxo-4-(3-pyridinyl)-1,2-dihydro-5-pyrimidinecarboxylic acid hydrate

Database IDs

• CAS Number: 690631-94-8
• MDL Number: MFCD06407990
• PubChem SID: 162088073
• PubChem CID: 2824060

CALCULATED PROPERTIES

• Acid pKa: 2.6936061
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6411612
• LogD (pH = 7.4): -3.8066523
• Log P: -1.400062
• Molar Refractivity: 53.7387 cm^3
• Polarizability: 20.198214 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%