2-(4-aminophenyl)-2-methylpropanoic acid

• ChemBase ID: 277536
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(C(=O)O)(c1ccc(N)cc1)(C)C
• Canonical SMILES: OC(=O)C(c1ccc(cc1)N)(C)C
• InChI: InChI=1S/C10H13NO2/c1-10(2,9(12)13)7-3-5-8(11)6-4-7/h3-6H,11H2,1-2H3,(H,12,13)
• InChIKey: NYMSWDCXXWVJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-aminophenyl)-2-methylpropanoic acid
• Synonyms: 2-(4-aminophenyl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD13184255
• PubChem SID: 164333446
• PubChem CID: 15745377

CALCULATED PROPERTIES

• Acid pKa: 3.580307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85321355
• LogD (pH = 7.4): -0.74177945
• Log P: 1.0640278
• Molar Refractivity: 51.1415 cm^3
• Polarizability: 19.34226 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.895

Product Information

• Purity: 95%