2-methylpyrimidine-5-carboxylic acid hydrate

• ChemBase ID: 310268
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: c1(C(=O)O)cnc(nc1)C.O
• Canonical SMILES: OC(=O)c1cnc(nc1)C.O
• InChI: InChI=1S/C6H6N2O2.H2O/c1-4-7-2-5(3-8-4)6(9)10;/h2-3H,1H3,(H,9,10);1H2
• InChIKey: SVVDWEDGKRJYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyrimidine-5-carboxylic acid hydrate
• IUPAC Traditional name: 2-methylpyrimidine-5-carboxylic acid hydrate
• Synonyms: 2-methyl-5-pyrimidinecarboxylic acid hydrate

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5344245
• LogD (pH = 7.4): -3.1457863
• Log P: 0.12682562
• Molar Refractivity: 34.6029 cm^3
• Polarizability: 12.714768 Å^3
• Polar Surface Area: 63.08 Å^2