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

• ChemBase ID: 33267
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: N(c1c(C)cccc1)CC(=O)O
• Canonical SMILES: OC(=O)CNc1ccccc1C
• InChI: InChI=1S/C9H11NO2/c1-7-4-2-3-5-8(7)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
• InChIKey: DYPOHVRBXIPFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylphenyl)amino]acetic acid
• IUPAC Traditional name: [(2-methylphenyl)amino]acetic acid
• Synonyms: N-(2-methylphenyl)glycine; [(2-Methylphenyl)amino]acetic acid

Database IDs

• CAS Number: 21911-61-5
• MDL Number: MFCD00503961
• PubChem SID: 160996574
• PubChem CID: 4583543

CALCULATED PROPERTIES

• Acid pKa: 2.8428078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2885064
• LogD (pH = 7.4): -1.2578237
• Log P: 0.5642807
• Molar Refractivity: 47.3776 cm^3
• Polarizability: 17.431837 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false