3-amino-2,2-dimethyl-3-phenylpropanoic acid hydrochloride

• ChemBase ID: 286457
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(C(=O)O)(C(c1ccccc1)N)(C)C.Cl
• Canonical SMILES: NC(C(C(=O)O)(C)C)c1ccccc1.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-11(2,10(13)14)9(12)8-6-4-3-5-7-8;/h3-7,9H,12H2,1-2H3,(H,13,14);1H
• InChIKey: HLFVREZODIACFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,2-dimethyl-3-phenylpropanoic acid hydrochloride
• IUPAC Traditional name: 3-amino-2,2-dimethyl-3-phenylpropanoic acid hydrochloride
• Synonyms: 3-amino-2,2-dimethyl-3-phenylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22056482
• PubChem SID: 180671988
• PubChem CID: 70199610

CALCULATED PROPERTIES

• Acid pKa: 4.075569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30288926
• LogD (pH = 7.4): -0.29088858
• Log P: -0.29047024
• Molar Refractivity: 54.0611 cm^3
• Polarizability: 21.566973 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): -0.947

Product Information

• Purity: 95%