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

• ChemBase ID: 33269
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(CNc1ccc(cc1)C)O
• Canonical SMILES: OC(=O)CNc1ccc(cc1)C
• InChI: InChI=1S/C9H11NO2/c1-7-2-4-8(5-3-7)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
• InChIKey: CTFOHWIEFNJZHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)amino]acetic acid
• IUPAC Traditional name: [(4-methylphenyl)amino]acetic acid
• Synonyms: [(4-Methylphenyl)amino]acetic acid; p-Tolylamino-acetic acid

Database IDs

• CAS Number: 21911-69-3
• MDL Number: MFCD00995183
• PubChem SID: 160996576
• PubChem CID: 242236

CALCULATED PROPERTIES

• Acid pKa: 2.8557687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.1833086E-4
• LogD (pH = 7.4): -1.2802228
• Log P: 0.18194126
• Molar Refractivity: 47.3776 cm^3
• Polarizability: 17.430956 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.605

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%