3-amino-2-(phenylamino)benzoic acid

• ChemBase ID: 78515
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: N(c1ccccc1)c1c(cccc1C(=O)O)N
• Canonical SMILES: OC(=O)c1cccc(c1Nc1ccccc1)N
• InChI: InChI=1S/C13H12N2O2/c14-11-8-4-7-10(13(16)17)12(11)15-9-5-2-1-3-6-9/h1-8,15H,14H2,(H,16,17)
• InChIKey: BIBXBQMYVSAURA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(phenylamino)benzoic acid
• IUPAC Traditional name: 3-amino-2-(phenylamino)benzoic acid
• Synonyms: 3-Carboxy-2-(phenylamino)aniline; 3-Amino-2-(phenylamino)benzoic acid

Database IDs

• CAS Number: 116702-63-7
• MDL Number: MFCD08056212
• PubChem SID: 162043281
• PubChem CID: 16740480

CALCULATED PROPERTIES

• Acid pKa: 4.576487
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5538228
• LogD (pH = 7.4): 0.78185374
• Log P: 3.4065888
• Molar Refractivity: 66.5008 cm^3
• Polarizability: 24.523872 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant