5-amino-2-(dimethylamino)benzoic acid

• ChemBase ID: 120871
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(c(ccc(c1)N)N(C)C)C(=O)O
• Canonical SMILES: Nc1ccc(c(c1)C(=O)O)N(C)C
• InChI: InChI=1S/C9H12N2O2/c1-11(2)8-4-3-6(10)5-7(8)9(12)13/h3-5H,10H2,1-2H3,(H,12,13)
• InChIKey: OROBFLSZISKPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(dimethylamino)benzoic acid
• IUPAC Traditional name: 5-amino-2-(dimethylamino)benzoic acid
• Synonyms: 5-amino-2-(dimethylamino)benzoic acid

Database IDs

• PubChem SID: 162215224
• PubChem CID: 2804692

CALCULATED PROPERTIES

• Acid pKa: 3.8784451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1685187
• LogD (pH = 7.4): -1.0914671
• Log P: -0.15834731
• Molar Refractivity: 52.4432 cm^3
• Polarizability: 18.630741 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true