3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoic acid

• ChemBase ID: 16155
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: c1(nc(c(c(n1)C)CCC(=O)O)C)N
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1C)N
• InChI: InChI=1S/C9H13N3O2/c1-5-7(3-4-8(13)14)6(2)12-9(10)11-5/h3-4H2,1-2H3,(H,13,14)(H2,10,11,12)
• InChIKey: PKIJNCTUEICAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoic acid
• IUPAC Traditional name: 3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoic acid
• Synonyms: 3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoic acid; 3-(2-Amino-4,6-dimethyl-pyrimidin-5-yl)-propionic acid

Database IDs

• MDL Number: MFCD06799733
• PubChem SID: 160979462
• PubChem CID: 3159839

CALCULATED PROPERTIES

• Acid pKa: 3.9098282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4616739
• LogD (pH = 7.4): -2.9217372
• Log P: -1.2332242
• Molar Refractivity: 52.4603 cm^3
• Polarizability: 19.295631 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false