2-(aminomethyl)-3-methylbutanoic acid

• ChemBase ID: 278870
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(C(=O)O)(C(C)C)CN
• Canonical SMILES: NCC(C(=O)O)C(C)C
• InChI: InChI=1S/C6H13NO2/c1-4(2)5(3-7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
• InChIKey: UUQYMNPVPQLPID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(aminomethyl)-3-methylbutanoic acid
• Synonyms: 2-(aminomethyl)-3-methylbutanoic acid

Database IDs

• CAS Number: 16934-21-7
• MDL Number: MFCD07372876
• PubChem SID: 164334780
• PubChem CID: 15775457

CALCULATED PROPERTIES

• Acid pKa: 4.339449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9222616
• LogD (pH = 7.4): -1.8991176
• Log P: -1.8992859
• Molar Refractivity: 34.4269 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -1.906

Product Information

• Purity: 95%; 98%