4-amino-2,3-dimethylbenzoic acid

• ChemBase ID: 52974
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(c1c(c(c(cc1)N)C)C)O
• Canonical SMILES: OC(=O)c1ccc(c(c1C)C)N
• InChI: InChI=1S/C9H11NO2/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: XLSZENRVQPEAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,3-dimethylbenzoic acid
• IUPAC Traditional name: 4-amino-2,3-dimethylbenzoic acid
• Synonyms: 4-Amino-2,3-dimethyl-benzoic acid

Database IDs

• CAS Number: 5628-44-4
• MDL Number: MFCD04114099
• PubChem SID: 162057737
• PubChem CID: 2762777

CALCULATED PROPERTIES

• Acid pKa: 4.668614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8956693
• LogD (pH = 7.4): -0.87596655
• Log P: 1.6791302
• Molar Refractivity: 48.097 cm^3
• Polarizability: 17.328661 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%