3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-5-yl)propanoic acid

• ChemBase ID: 72067
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(c([nH]c(=O)nc1C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(C)nc(=O)[nH]c1C
• InChI: InChI=1S/C9H12N2O3/c1-5-7(3-4-8(12)13)6(2)11-9(14)10-5/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
• InChIKey: ONPLCUHLIAMYCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-5-yl)propanoic acid
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid
• Synonyms: 3-(4,6-Dimethyl-2-oxo-1,2-dihydropyrimidin-5-yl)propanoic acid

Database IDs

• CAS Number: 937669-19-7
• MDL Number: MFCD08361853; MFCD10478946
• PubChem SID: 162037275
• PubChem CID: 18801927

CALCULATED PROPERTIES

• Acid pKa: 4.3174424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4320742
• LogD (pH = 7.4): -3.174213
• Log P: -0.22381258
• Molar Refractivity: 50.5989 cm^3
• Polarizability: 18.866688 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.258

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%