2-amino-4,6-dimethylbenzoic acid

• ChemBase ID: 268759
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1(c(cc(cc1C)C)N)C(=O)O
• Canonical SMILES: Cc1cc(C)c(c(c1)N)C(=O)O
• InChI: InChI=1S/C9H11NO2/c1-5-3-6(2)8(9(11)12)7(10)4-5/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: AQVKFJZUSUMLPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,6-dimethylbenzoic acid
• IUPAC Traditional name: 2-amino-4,6-dimethylbenzoic acid
• Synonyms: 2-amino-4,6-dimethylbenzoic acid

Database IDs

• MDL Number: MFCD00130043
• PubChem SID: 164324669
• PubChem CID: 13380623

CALCULATED PROPERTIES

• Acid pKa: 2.3086555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6580347
• LogD (pH = 7.4): -0.045076765
• Log P: 2.4787455
• Molar Refractivity: 48.097 cm^3
• Polarizability: 17.330723 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.906

Product Information

• Purity: 95%