2-amino-2-(4-methylphenyl)acetic acid

• ChemBase ID: 41876
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(C(c1ccc(cc1)C)N)O
• Canonical SMILES: NC(c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C9H11NO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)
• InChIKey: RZRRCPHBUKHOEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-methylphenyl)acetic acid
• IUPAC Traditional name: amino(4-methylphenyl)acetic acid
• Synonyms: 2-Amino-2-(4-methylphenyl)acetic acid; amino(4-methylphenyl)acetic acid; 2-Amino-2-(p-tolyl)acetic acid

Database IDs

• CAS Number: 13227-01-5
• MDL Number: MFCD00665357
• PubChem SID: 162046639
• PubChem CID: 5152152

CALCULATED PROPERTIES

• Acid pKa: 2.3615022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.95828325
• LogD (pH = 7.4): -0.9711429
• Log P: -0.95847154
• Molar Refractivity: 45.4025 cm^3
• Polarizability: 17.806835 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 257 °C; 256-257°C; 269 - 271°C
• Partition Coefficient: -1.31273
• Hydrophobicity(logP): -1.196

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%