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

• ChemBase ID: 31644
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(c(=O)nc([nH]c1C)C)CCC(=O)O
• Canonical SMILES: Cc1c(CCC(=O)O)c(=O)nc([nH]1)C
• InChI: InChI=1S/C9H12N2O3/c1-5-7(3-4-8(12)13)9(14)11-6(2)10-5/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
• InChIKey: LEQWIISCIONADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07838413
• PubChem SID: 160994951
• PubChem CID: 7063914

CALCULATED PROPERTIES

• Acid pKa: 4.3173857
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8921432
• LogD (pH = 7.4): -3.6549582
• Log P: -0.68356854
• Molar Refractivity: 50.1933 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

• Hydrophobicity(logP): -0.06

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%