2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

• ChemBase ID: 309064
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)O
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)O
• InChI: InChI=1S/C7H8N2O3/c1-4-8-3-5(2-6(10)11)7(12)9-4/h3H,2H2,1H3,(H,10,11)(H,8,9,12)
• InChIKey: GTHYWOWXFDJYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (2-methyl-4-oxo-3H-pyrimidin-5-yl)acetic acid
• Synonyms: (2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetic acid

Database IDs

• CAS Number: 5267-04-9
• MDL Number: MFCD13370824

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4654973
• LogD (pH = 7.4): -4.133311
• Log P: -0.98920655
• Molar Refractivity: 39.9732 cm^3
• Polarizability: 15.228928 Å^3
• Polar Surface Area: 78.76 Å^2