2-oxo-2,3-dihydropyrimidine-4-carboxylic acid

• ChemBase ID: 68169
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1(=O)[nH]c(ccn1)C(=O)O
• Canonical SMILES: OC(=O)c1ccnc(=O)[nH]1
• InChI: InChI=1S/C5H4N2O3/c8-4(9)3-1-2-6-5(10)7-3/h1-2H,(H,8,9)(H,6,7,10)
• InChIKey: OEPPJKDEBZBNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-3H-pyrimidine-4-carboxylic acid
• Synonyms: 2-Oxo-3H-pyrimidine-4-carboxylic acid; 2-Oxo-2,3-dihydropyriMidine-4-carboxylic acid

Database IDs

• CAS Number: 89379-73-7
• MDL Number: MFCD11870764
• PubChem SID: 162033901
• PubChem CID: 247031

CALCULATED PROPERTIES

• Acid pKa: 3.547301
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9649136
• LogD (pH = 7.4): -4.379929
• Log P: -1.01878
• Molar Refractivity: 32.3841 cm^3
• Polarizability: 11.6162 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%