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58068-80-7 molecular structure
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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 and InChIs

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

Cite this record

CBID:797560 http://www.chembase.cn/molecule-797560.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
58068-80-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.78352  H Acceptors
H Donor LogD (pH = 5.5) 3.54447 
LogD (pH = 7.4) 3.5444705  Log P 3.5444705 
Molar Refractivity 70.9603 cm3 Polarizability 28.583456 Å3
Polar Surface Area 47.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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