tert-butyl 1H-1,2,3-benzotriazole-1-carboxylate

• ChemBase ID: 798679
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c12n(nnc1cccc2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1nnc2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C11H13N3O2/c1-11(2,3)16-10(15)14-9-7-5-4-6-8(9)12-13-14/h4-7H,1-3H3
• InChIKey: NWMQPTCDOIQMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1H-1,2,3-benzotriazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 1,2,3-benzotriazole-1-carboxylate
• Synonyms: 1-(tert-butoxycarbonyl)benzotriazole

Database IDs

• CAS Number: 130384-98-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2943418
• LogD (pH = 7.4): 2.294342
• Log P: 2.294342
• Molar Refractivity: 58.7576 cm^3
• Polarizability: 23.735947 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%