3-amino-2-methyl-3-phenylpropanoic acid hydrochloride

• ChemBase ID: 284577
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(C(=O)O)(C(c1ccccc1)N)C.Cl
• Canonical SMILES: NC(C(C(=O)O)C)c1ccccc1.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-7(10(12)13)9(11)8-5-3-2-4-6-8;/h2-7,9H,11H2,1H3,(H,12,13);1H
• InChIKey: GEZVTRMGOUQUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502224
• PubChem SID: 180670108
• PubChem CID: 54596064

CALCULATED PROPERTIES

• Acid pKa: 4.058906
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8583958
• LogD (pH = 7.4): -0.8470308
• Log P: -0.8465099
• Molar Refractivity: 49.5601 cm^3
• Polarizability: 19.725435 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): -1.346

Product Information

• Purity: 95%