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

• ChemBase ID: 31184
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: c1(nc(cc(n1)C)C)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNc1nc(C)cc(n1)C
• InChI: InChI=1S/C9H13N3O2/c1-6-5-7(2)12-9(11-6)10-4-3-8(13)14/h5H,3-4H2,1-2H3,(H,13,14)(H,10,11,12)
• InChIKey: OVOOMKQEFDAYTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid
• IUPAC Traditional name: 3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid
• Synonyms: 3-((4,6-dimethylpyrimidin-2-yl)amino)propanoic acid; 3-(4,6-Dimethyl-pyrimidin-2-ylamino)-propionic acid

Database IDs

• MDL Number: MFCD06009824
• PubChem SID: 160994491
• PubChem CID: 735547

CALCULATED PROPERTIES

• Acid pKa: 3.9120169
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5083559
• LogD (pH = 7.4): -2.985943
• Log P: -1.2666129
• Molar Refractivity: 52.8291 cm^3
• Polarizability: 19.29722 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false