1-hydroxy-1H-1,2,3-benzotriazole-6-carboxylic acid

• ChemBase ID: 233323
• Molecular Formular: C7H5N3O3
• Molecular Mass: 179.1329
• Monoisotopic Mass: 179.03309104
• SMILES: n1n(c2c(n1)ccc(c2)C(=O)O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(O)nn2
• InChI: InChI=1S/C7H5N3O3/c11-7(12)4-1-2-5-6(3-4)10(13)9-8-5/h1-3,13H,(H,11,12)
• InChIKey: CQLAMJKGAKHIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-1H-1,2,3-benzotriazole-6-carboxylic acid
• IUPAC Traditional name: 3-hydroxy-1,2,3-benzotriazole-5-carboxylic acid
• Synonyms: 1-hydroxy-1H-1,2,3-benzotriazole-6-carboxylic acid

Database IDs

• MDL Number: MFCD01101071
• PubChem SID: 164289233
• PubChem CID: 2423787

CALCULATED PROPERTIES

• Acid pKa: 3.7852573
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4430174
• LogD (pH = 7.4): -3.5158567
• Log P: 0.28656003
• Molar Refractivity: 53.3982 cm^3
• Polarizability: 16.78184 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.431

Product Information

• Purity: 95%