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

• ChemBase ID: 76541
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: n1ccc(cc1)c1nc(=O)[nH]cc1C(=O)O.O
• Canonical SMILES: OC(=O)c1c[nH]c(=O)nc1c1ccncc1.O
• InChI: InChI=1S/C10H7N3O3.H2O/c14-9(15)7-5-12-10(16)13-8(7)6-1-3-11-4-2-6;/h1-5H,(H,14,15)(H,12,13,16);1H2
• InChIKey: OTHTZYIYUSSBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-(pyridin-4-yl)-1,2-dihydropyrimidine-5-carboxylic acid hydrate
• IUPAC Traditional name: 2-oxo-4-(pyridin-4-yl)-1H-pyrimidine-5-carboxylic acid hydrate
• Synonyms: 2-Hydroxy-4-pyridin-4-ylpyrimidine-5-carboxylic acid monohydrate; 2-Oxo-4-pyridin-4yl-1,2-dihydro-5-pyrimidinecarboxylic acid monohydrate

Database IDs

• MDL Number: MFCD06407991
• PubChem SID: 162041445
• PubChem CID: 2824061

CALCULATED PROPERTIES

• Acid pKa: 2.493697
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.744956
• LogD (pH = 7.4): -3.8261237
• Log P: -1.3632219
• Molar Refractivity: 53.7387 cm^3
• Polarizability: 20.19779 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful