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

• ChemBase ID: 19184
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: n1(c(nc(cc1=O)C)N)CCC(=O)O
• Canonical SMILES: Cc1cc(=O)n(c(n1)N)CCC(=O)O
• InChI: InChI=1S/C8H11N3O3/c1-5-4-6(12)11(8(9)10-5)3-2-7(13)14/h4H,2-3H2,1H3,(H2,9,10)(H,13,14)
• InChIKey: IRPYUHTWJOBGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01011757
• PubChem SID: 160982491
• PubChem CID: 281663

CALCULATED PROPERTIES

• Acid pKa: 3.7089887
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2341723
• LogD (pH = 7.4): -3.7946548
• Log P: -1.7894073
• Molar Refractivity: 49.6483 cm^3
• Polarizability: 18.211447 Å^3
• Polar Surface Area: 95.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.123

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%