3-methyl-2-[(pyrimidin-2-yl)amino]butanoic acid

• ChemBase ID: 31779
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: c1(NC(C(=O)O)C(C)C)ncccn1
• Canonical SMILES: CC(C(C(=O)O)Nc1ncccn1)C
• InChI: InChI=1S/C9H13N3O2/c1-6(2)7(8(13)14)12-9-10-4-3-5-11-9/h3-7H,1-2H3,(H,13,14)(H,10,11,12)
• InChIKey: RKKICYDIFVXALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[(pyrimidin-2-yl)amino]butanoic acid
• IUPAC Traditional name: 3-methyl-2-(pyrimidin-2-ylamino)butanoic acid
• Synonyms: 3-Methyl-2-(pyrimidin-2-ylamino)-butyric acid; 3-methyl-2-(pyrimidin-2-ylamino)butanoic acid

Database IDs

• MDL Number: MFCD08445219
• PubChem SID: 160995086
• PubChem CID: 16228628

CALCULATED PROPERTIES

• Acid pKa: 2.8858976
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7285133
• LogD (pH = 7.4): -2.192803
• Log P: 0.504829
• Molar Refractivity: 52.4362 cm^3
• Polarizability: 19.445147 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.201

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%