1-(1H-1,2,3-benzotriazol-1-yl)octan-1-one

• ChemBase ID: 797560
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: c12n(nnc1cccc2)C(=O)CCCCCCC
• Canonical SMILES: CCCCCCCC(=O)n1nnc2c1cccc2
• InChI: InChI=1S/C14H19N3O/c1-2-3-4-5-6-11-14(18)17-13-10-8-7-9-12(13)15-16-17/h7-10H,2-6,11H2,1H3
• InChIKey: QIYQQEDMCSJOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazol-1-yl)octan-1-one
• IUPAC Traditional name: 1-(1,2,3-benzotriazol-1-yl)octan-1-one
• Synonyms: 1-Octanoylbenzotriazole

Database IDs

• CAS Number: 58068-80-7

CALCULATED PROPERTIES

• Acid pKa: 19.78352
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.54447
• LogD (pH = 7.4): 3.5444705
• Log P: 3.5444705
• Molar Refractivity: 70.9603 cm^3
• Polarizability: 28.583456 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%