2-(2-amino-3-methylphenyl)acetic acid

• ChemBase ID: 78295
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O=C(Cc1c(c(ccc1)C)N)O
• Canonical SMILES: Cc1cccc(c1N)CC(=O)O
• InChI: InChI=1S/C9H11NO2/c1-6-3-2-4-7(9(6)10)5-8(11)12/h2-4H,5,10H2,1H3,(H,11,12)
• InChIKey: MUKSZSDTBHYYMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-methylphenyl)acetic acid
• IUPAC Traditional name: (2-amino-3-methylphenyl)acetic acid
• Synonyms: 2-Amino-3-(carboxymethyl)toluene; 2-(Carboxymethyl)-6-methylaniline; 2-Amino-3-methylphenylacetic acid

Database IDs

• PubChem SID: 162104456
• PubChem CID: 51341939

CALCULATED PROPERTIES

• Acid pKa: 4.9444523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45012084
• LogD (pH = 7.4): -1.2924093
• Log P: 1.0023463
• Molar Refractivity: 47.1072 cm^3
• Polarizability: 17.42927 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold