3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoic acid

• ChemBase ID: 117481
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C8H10N2O4/c1-4-5(2-3-6(11)12)7(13)10-8(14)9-4/h2-3H2,1H3,(H,11,12)(H2,9,10,13,14)
• InChIKey: MXMIHOZDATZMMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoic acid
• IUPAC Traditional name: 3-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)propanoic acid
• Synonyms: 3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoic acid

Database IDs

• CAS Number: 28181-39-7
• MDL Number: MFCD08444489
• PubChem SID: 162102720
• PubChem CID: 14245505

CALCULATED PROPERTIES

• Log P: -0.68877226
• Molar Refractivity: 47.0129 cm^3
• Polarizability: 17.613846 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.0983973
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1040514
• LogD (pH = 7.4): -3.7892702

PROPERTIES

Physical Property

• Melting Point: 306 - 308°C
• Partition Coefficient: -0.938
• Hydrophobicity(logP): -0.846

Product Information

• Purity: 95%; 95+%