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

• ChemBase ID: 114155
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: n1(c(=O)cc(nc1)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc(cc1=O)c1ccccc1
• InChI: InChI=1S/C12H10N2O3/c15-11-6-10(9-4-2-1-3-5-9)13-8-14(11)7-12(16)17/h1-6,8H,7H2,(H,16,17)
• InChIKey: QRPMZNROSUZRLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652659
• PubChem SID: 162100205
• PubChem CID: 33676038

CALCULATED PROPERTIES

• Acid pKa: 3.596034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4588777
• LogD (pH = 7.4): -2.9031618
• Log P: 0.44178125
• Molar Refractivity: 61.5236 cm^3
• Polarizability: 22.950579 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.756

Product Information

• Purity: 95+%