2-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid

• ChemBase ID: 31185
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: c1(nc(cc(n1)C)C)NC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C9H13N3O2/c1-5-4-6(2)11-9(10-5)12-7(3)8(13)14/h4,7H,1-3H3,(H,13,14)(H,10,11,12)
• InChIKey: FNZKPOPRRBXSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid
• IUPAC Traditional name: 2-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid
• Synonyms: 2-(4,6-Dimethyl-pyrimidin-2-ylamino)-propionic acid

Database IDs

• MDL Number: MFCD06480848
• PubChem SID: 160994492
• PubChem CID: 3276675

CALCULATED PROPERTIES

• Acid pKa: 3.557131
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3857886
• LogD (pH = 7.4): -2.7676463
• Log P: -1.018327
• Molar Refractivity: 52.6236 cm^3
• Polarizability: 19.296957 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false