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

• ChemBase ID: 118697
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(=O)n(c(cc(n1)C)C)CC(=O)O
• Canonical SMILES: Cc1cc(C)nc(=O)n1CC(=O)O
• InChI: InChI=1S/C8H10N2O3/c1-5-3-6(2)10(4-7(11)12)8(13)9-5/h3H,4H2,1-2H3,(H,11,12)
• InChIKey: RRROEJCGBTXLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetic acid
• IUPAC Traditional name: (4,6-dimethyl-2-oxopyrimidin-1-yl)acetic acid
• Synonyms: (4,6-Dimethyl-2-oxopyrimidin-1(2H)-yl)acetic acid; (4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)acetic acid

Database IDs

• CAS Number: 1179377-17-3
• MDL Number: MFCD00457844
• PubChem SID: 162098508
• PubChem CID: 4120141

CALCULATED PROPERTIES

• Acid pKa: 3.7864885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2018478
• LogD (pH = 7.4): -3.7551355
• Log P: -0.48659927
• Molar Refractivity: 46.3557 cm^3
• Polarizability: 17.045462 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.533

Product Information

• Purity: 95+%