methyl 1H-1,2,3-benzotriazole-5-carboxylate

• ChemBase ID: 83996
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: n1nc2cc(ccc2[nH]1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C8H7N3O2/c1-13-8(12)5-2-3-6-7(4-5)10-11-9-6/h2-4H,1H3,(H,9,10,11)
• InChIKey: ZMMBQCILDZFYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-1,2,3-benzotriazole-5-carboxylate
• IUPAC Traditional name: methyl 1H-1,2,3-benzotriazole-5-carboxylate
• Synonyms: 1H-Benzotriazole-5-carboxylic acid methyl ester; Methyl 1H-benzotriazole-5-carboxylate; Methyl 1H-1,2,3-benzotriazole-5-carboxylate; 1,2,3-苯并三唑-5-羧酸甲酯

Database IDs

• CAS Number: 113053-50-2
• MDL Number: MFCD00174276
• PubChem SID: 162071112
• PubChem CID: 6409672

CALCULATED PROPERTIES

• Acid pKa: 7.986756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3033797
• LogD (pH = 7.4): 1.2074858
• Log P: 1.3047591
• Molar Refractivity: 46.0834 cm^3
• Polarizability: 18.199652 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-175°C

Safety Information

• Storage Warning: Harmful
• TSCA Listed: 否

Product Information

• Purity: 98%