3-amino-4-methylpentanoic acid hydrochloride

• ChemBase ID: 245672
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(C(=O)O)C(N)C(C)C.Cl
• Canonical SMILES: NC(C(C)C)CC(=O)O.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)3-6(8)9;/h4-5H,3,7H2,1-2H3,(H,8,9);1H
• InChIKey: SLNFFBWDHRKWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methylpentanoic acid hydrochloride
• IUPAC Traditional name: β-2-amino-4-methylvaleric acid hydrochloride
• Synonyms: 3-amino-4-methylpentanoic acid hydrochloride

Database IDs

• MDL Number: MFCD18207310
• PubChem SID: 164301582
• PubChem CID: 11557348

CALCULATED PROPERTIES

• Acid pKa: 4.389496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8956381
• LogD (pH = 7.4): -1.8694875
• Log P: -1.8698627
• Molar Refractivity: 34.1172 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

• Hydrophobicity(logP): -1.906

Product Information

• Purity: 95%