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

• ChemBase ID: 78296
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: Nc1cccc(c1C)CC(=O)O
• Canonical SMILES: Cc1c(CC(=O)O)cccc1N
• InChI: InChI=1S/C9H11NO2/c1-6-7(5-9(11)12)3-2-4-8(6)10/h2-4H,5,10H2,1H3,(H,11,12)
• InChIKey: HAEOWGGKJKYBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23876-07-5
• PubChem SID: 162043069
• PubChem CID: 22170261

CALCULATED PROPERTIES

• Acid pKa: 3.5489187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37403432
• LogD (pH = 7.4): -1.2710199
• Log P: 0.65041965
• Molar Refractivity: 47.1072 cm^3
• Polarizability: 17.429245 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