4-amino-3-[(propan-2-yl)amino]benzoic acid

• ChemBase ID: 806156
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(C(=O)O)cc(c(cc1)N)NC(C)C
• Canonical SMILES: CC(Nc1cc(ccc1N)C(=O)O)C
• InChI: InChI=1S/C10H14N2O2/c1-6(2)12-9-5-7(10(13)14)3-4-8(9)11/h3-6,12H,11H2,1-2H3,(H,13,14)
• InChIKey: AWFDIXGNUASTED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-[(propan-2-yl)amino]benzoic acid
• IUPAC Traditional name: 4-amino-3-(isopropylamino)benzoic acid
• Synonyms: 4-AMINO-3-(ISOPROPYLAMINO)BENZOIC ACID

Database IDs

• CAS Number: 467235-04-7

CALCULATED PROPERTIES

• Acid pKa: 4.2832637
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.44239777
• LogD (pH = 7.4): -0.92066556
• Log P: 0.4934393
• Molar Refractivity: 57.3758 cm^3
• Polarizability: 20.46598 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%