2-amino-2-[4-(2-methylpropyl)phenyl]propanoic acid hydrochloride

• ChemBase ID: 258241
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: C(C(=O)O)(c1ccc(cc1)CC(C)C)(N)C.Cl
• Canonical SMILES: CC(Cc1ccc(cc1)C(C(=O)O)(N)C)C.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-9(2)8-10-4-6-11(7-5-10)13(3,14)12(15)16;/h4-7,9H,8,14H2,1-3H3,(H,15,16);1H
• InChIKey: IUGXYSCOGKZNNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[4-(2-methylpropyl)phenyl]propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-2-[4-(2-methylpropyl)phenyl]propanoic acid hydrochloride
• Synonyms: 2-amino-2-(4-isobutylphenyl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11857783
• PubChem SID: 164314151
• PubChem CID: 43810747

CALCULATED PROPERTIES

• Acid pKa: 2.535152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.65023166
• LogD (pH = 7.4): 0.6428887
• Log P: 0.65028393
• Molar Refractivity: 63.8664 cm^3
• Polarizability: 25.171307 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): 0.627

Product Information

• Purity: 95%