methyl 1-hydroxy-1H-1,2,3-benzotriazole-6-carboxylate

• ChemBase ID: 234121
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: n1n(c2c(n1)ccc(c2)C(=O)OC)O
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(O)nn2
• InChI: InChI=1S/C8H7N3O3/c1-14-8(12)5-2-3-6-7(4-5)11(13)10-9-6/h2-4,13H,1H3
• InChIKey: OJPXUYCYQVRBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263745
• PubChem SID: 164290031
• PubChem CID: 3782589

CALCULATED PROPERTIES

• Acid pKa: 6.048665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52480876
• LogD (pH = 7.4): -0.6986604
• Log P: 0.6324541
• Molar Refractivity: 58.1673 cm^3
• Polarizability: 18.85013 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.657

Product Information

• Purity: 95%