3-amino-3-methylbutanoic acid

• ChemBase ID: 14996
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: C(=O)(CC(C)(C)N)O
• Canonical SMILES: OC(=O)CC(N)(C)C
• InChI: InChI=1S/C5H11NO2/c1-5(2,6)3-4(7)8/h3,6H2,1-2H3,(H,7,8)
• InChIKey: NFQAIWOMJQWGSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-methylbutanoic acid
• IUPAC Traditional name: 3-amino-3-methylbutanoic acid
• Synonyms: 3-Amino-3-methylbutyric acid; 3-Amino-3-methylbutyric acid; 3-Amino-3-methylbutanoic acid

Database IDs

• CAS Number: 625-05-8
• MDL Number: MFCD06245495
• PubChem SID: 160978303
• PubChem CID: 2760933

CALCULATED PROPERTIES

• Acid pKa: 4.3127832
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.498422
• LogD (pH = 7.4): -2.4763112
• Log P: -2.4766216
• Molar Refractivity: 29.7598 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-233°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%