2-(4-methyl-6-oxo-1,6-dihydropyrimidin-1-yl)acetic acid

• ChemBase ID: 114152
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1(c(=O)cc(nc1)C)CC(=O)O
• Canonical SMILES: Cc1cc(=O)n(cn1)CC(=O)O
• InChI: InChI=1S/C7H8N2O3/c1-5-2-6(10)9(4-8-5)3-7(11)12/h2,4H,3H2,1H3,(H,11,12)
• InChIKey: NDQLAQGBVNZMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-6-oxo-1,6-dihydropyrimidin-1-yl)acetic acid
• IUPAC Traditional name: (4-methyl-6-oxopyrimidin-1-yl)acetic acid
• Synonyms: (4-methyl-6-oxopyrimidin-1(6{H})-yl)acetic acid

Database IDs

• MDL Number: MFCD12402755
• PubChem SID: 162099127
• PubChem CID: 33676025

CALCULATED PROPERTIES

• Acid pKa: 3.6702573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.482488
• LogD (pH = 7.4): -3.9716175
• Log P: -0.6540506
• Molar Refractivity: 41.6596 cm^3
• Polarizability: 15.228928 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.906

Product Information

• Purity: 95+%