1-methyl-1H-1,2,3-benzotriazole-5-carboxylic acid

• ChemBase ID: 80742
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: n1nc2c(ccc(c2)C(=O)O)n1C
• Canonical SMILES: OC(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C8H7N3O2/c1-11-7-3-2-5(8(12)13)4-6(7)9-10-11/h2-4H,1H3,(H,12,13)
• InChIKey: SGHWYTLJLHVIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,2,3-benzotriazole-5-carboxylic acid
• IUPAC Traditional name: 1-methyl-1,2,3-benzotriazole-5-carboxylic acid
• Synonyms: 1-Methyl-1H-benzotriazole-5-carboxylic acid; 1-methyl-1H-1,2,3-benzotriazole-5-carboxylic acid

Database IDs

• CAS Number: 305381-67-3
• MDL Number: MFCD03086163
• PubChem SID: 162067862
• PubChem CID: 2776549

CALCULATED PROPERTIES

• Acid pKa: 3.7651458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65336865
• LogD (pH = 7.4): -2.1955216
• Log P: 1.0825411
• Molar Refractivity: 56.5303 cm^3
• Polarizability: 17.873669 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C; 269-272°C
• Hydrophobicity(logP): 1.056

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%