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

• ChemBase ID: 255724
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(c(=O)[nH]cnc1C)CCC(=O)O
• Canonical SMILES: Cc1nc[nH]c(=O)c1CCC(=O)O
• InChI: InChI=1S/C8H10N2O3/c1-5-6(2-3-7(11)12)8(13)10-4-9-5/h4H,2-3H2,1H3,(H,11,12)(H,9,10,13)
• InChIKey: XHMUCUBQVBBGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10666928
• PubChem SID: 164311634
• PubChem CID: 25312287

CALCULATED PROPERTIES

• Acid pKa: 4.2179184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6934296
• LogD (pH = 7.4): -3.4127614
• Log P: -0.3912639
• Molar Refractivity: 45.9028 cm^3
• Polarizability: 17.045462 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.079

Product Information

• Purity: 95%