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

• ChemBase ID: 816241
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c12[nH]nnc1cc(cc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C9H9N3O2/c1-2-14-9(13)6-3-4-7-8(5-6)11-12-10-7/h3-5H,2H2,1H3,(H,10,11,12)
• InChIKey: INHQGDXFYZBMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-1,2,3-benzotriazole-5-carboxylate
• IUPAC Traditional name: ethyl 1H-1,2,3-benzotriazole-5-carboxylate
• Synonyms: ETHYL BENZOTRIAZOLE-5-CARBOXYLATE

Database IDs

• CAS Number: 73605-91-1

CALCULATED PROPERTIES

• Acid pKa: 7.9850683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6601822
• LogD (pH = 7.4): 1.5639567
• Log P: 1.6615671
• Molar Refractivity: 50.832 cm^3
• Polarizability: 20.037281 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%