3-(benzylamino)-2-methylpropanoic acid hydrochloride

• ChemBase ID: 286363
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(=O)(C(CNCc1ccccc1)C)O.Cl
• Canonical SMILES: CC(C(=O)O)CNCc1ccccc1.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-9(11(13)14)7-12-8-10-5-3-2-4-6-10;/h2-6,9,12H,7-8H2,1H3,(H,13,14);1H
• InChIKey: DPDYZVYRRHLMSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)-2-methylpropanoic acid hydrochloride
• IUPAC Traditional name: 3-(benzylamino)-2-methylpropanoic acid hydrochloride
• Synonyms: 3-(benzylamino)-2-methylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD21602793
• PubChem SID: 180671894
• PubChem CID: 54603723

CALCULATED PROPERTIES

• Acid pKa: 3.8801687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6899828
• LogD (pH = 7.4): -0.6828514
• Log P: -0.68222636
• Molar Refractivity: 54.6645 cm^3
• Polarizability: 21.567575 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): -0.621

Product Information

• Purity: 95%