2-amino-2-methyl-4-phenylbutanoic acid hydrochloride

• ChemBase ID: 260288
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(=O)(C(CCc1ccccc1)(N)C)O.Cl
• Canonical SMILES: OC(=O)C(CCc1ccccc1)(N)C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-11(12,10(13)14)8-7-9-5-3-2-4-6-9;/h2-6H,7-8,12H2,1H3,(H,13,14);1H
• InChIKey: FZZUHWSNACMZOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methyl-4-phenylbutanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-2-methyl-4-phenylbutanoic acid hydrochloride
• Synonyms: 2-amino-2-methyl-4-phenylbutanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12197161
• PubChem SID: 164316198
• PubChem CID: 14037834

CALCULATED PROPERTIES

• Acid pKa: 2.5748243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3076143
• LogD (pH = 7.4): -0.30895802
• Log P: -0.30737036
• Molar Refractivity: 54.4306 cm^3
• Polarizability: 21.569712 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): -0.521

Product Information

• Purity: 95%