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

• ChemBase ID: 115915
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: c1(c(=O)[nH]c(nc1C)N)CCC(=O)O
• Canonical SMILES: Cc1nc(N)[nH]c(=O)c1CCC(=O)O
• InChI: InChI=1S/C8H11N3O3/c1-4-5(2-3-6(12)13)7(14)11-8(9)10-4/h2-3H2,1H3,(H,12,13)(H3,9,10,11,14)
• InChIKey: KLSOIGCJUZQUEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09281698
• PubChem SID: 162100707
• PubChem CID: 254925

CALCULATED PROPERTIES

• Acid pKa: 3.794819
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1882987
• LogD (pH = 7.4): -3.7899842
• Log P: -1.5164573
• Molar Refractivity: 49.1921 cm^3
• Polarizability: 18.211447 Å^3
• Polar Surface Area: 104.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.936

Product Information

• Purity: 95%