2-amino-4-methylbenzoic acid

• ChemBase ID: 67351
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(c1c(cc(cc1)C)N)O
• Canonical SMILES: Cc1ccc(c(c1)N)C(=O)O
• InChI: InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: RPGKFFKUTVJVPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methylbenzoic acid
• IUPAC Traditional name: 2-amino-4-methylbenzoic acid
• Synonyms: 2-Amino-4-methylbenzoic acid; 2-Carboxy-5-methylaniline; 3-Amino-4-carboxytoluene

Database IDs

• CAS Number: 2305-36-4
• MDL Number: MFCD00047853
• PubChem SID: 162033086
• PubChem CID: 75316

CALCULATED PROPERTIES

• Acid pKa: 5.090253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2605993
• LogD (pH = 7.4): -0.46344647
• Log P: 1.9653242
• Molar Refractivity: 43.0558 cm^3
• Polarizability: 15.569276 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%