3-amino-4-methylhexanoic acid

• ChemBase ID: 42432
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(C(=O)O)C(N)C(CC)C
• Canonical SMILES: CC(C(CC(=O)O)N)CC
• InChI: InChI=1S/C7H15NO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)
• InChIKey: JHEDYGILOIBOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methylhexanoic acid
• IUPAC Traditional name: 3-amino-4-methylhexanoic acid
• Synonyms: 3-Amino-4-methylhexanoic acid

Database IDs

• CAS Number: 40469-87-2
• MDL Number: MFCD03305808
• PubChem SID: 162047195
• PubChem CID: 2764414

CALCULATED PROPERTIES

• Acid pKa: 4.447566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4546956
• LogD (pH = 7.4): -1.4249573
• Log P: -1.4254417
• Molar Refractivity: 38.7182 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192 °C; 190-192°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%