3-(5-amino-2H-1,2,3-benzotriazol-2-yl)benzoic acid

• ChemBase ID: 57960
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: c1c(cc2c(c1)nn(n2)c1cccc(c1)C(=O)O)N
• Canonical SMILES: Nc1ccc2c(c1)nn(n2)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H10N4O2/c14-9-4-5-11-12(7-9)16-17(15-11)10-3-1-2-8(6-10)13(18)19/h1-7H,14H2,(H,18,19)
• InChIKey: LBFABWOOBRFQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-2H-1,2,3-benzotriazol-2-yl)benzoic acid
• IUPAC Traditional name: 3-(5-amino-1,2,3-benzotriazol-2-yl)benzoic acid
• Synonyms: 3-(5-Amino-2H-1,2,3-benzotriazol-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD11556629
• PubChem SID: 162062723
• PubChem CID: 28690754

CALCULATED PROPERTIES

• Acid pKa: 3.9159057
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12777656
• LogD (pH = 7.4): -1.5445957
• Log P: 1.5672332
• Molar Refractivity: 81.3304 cm^3
• Polarizability: 27.484837 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false