2-(aminomethyl)butanoic acid

• ChemBase ID: 815382
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: C(=O)(C(CC)CN)O
• Canonical SMILES: CCC(C(=O)O)CN
• InChI: InChI=1S/C5H11NO2/c1-2-4(3-6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
• InChIKey: HBICVCPHTYGKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)butanoic acid
• IUPAC Traditional name: 2-(aminomethyl)butanoic acid
• Synonyms: 2-(aminomethyl)butanoic acid

Database IDs

• CAS Number: 538368-15-9

CALCULATED PROPERTIES

• Acid pKa: 4.269152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2058465
• LogD (pH = 7.4): -2.1861098
• Log P: -2.186213
• Molar Refractivity: 29.8783 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%