2-(3-amino-4-methylphenyl)acetic acid

• ChemBase ID: 78294
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O=C(Cc1cc(c(cc1)C)N)O
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)N)C
• InChI: InChI=1S/C9H11NO2/c1-6-2-3-7(4-8(6)10)5-9(11)12/h2-4H,5,10H2,1H3,(H,11,12)
• InChIKey: FLLXYLUUMOMPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-4-methylphenyl)acetic acid
• IUPAC Traditional name: (3-amino-4-methylphenyl)acetic acid
• Synonyms: 2-Amino-4-(carboxymethyl)toluene; 5-(Carboxymethyl)-2-methylaniline; 3-Amino-4-methylphenylacetic acid

Database IDs

• CAS Number: 54941-46-7
• PubChem SID: 162043068
• PubChem CID: 21072868

CALCULATED PROPERTIES

• Acid pKa: 3.5386047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37649867
• LogD (pH = 7.4): -1.2754481
• Log P: 0.66698354
• Molar Refractivity: 47.1072 cm^3
• Polarizability: 17.429045 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