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13080-75-6 molecular structure
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1-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethan-1-one

ChemBase ID: 137037
Molecular Formular: C16H15NO
Molecular Mass: 237.2964
Monoisotopic Mass: 237.11536411
SMILES and InChIs

SMILES:
CC(=O)N1c2ccccc2CCc2c1cccc2
Canonical SMILES:
CC(=O)N1c2ccccc2CCc2c1cccc2
InChI:
InChI=1S/C16H15NO/c1-12(18)17-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)17/h2-9H,10-11H2,1H3
InChIKey:
QBSUAHGUFKVVTM-UHFFFAOYSA-N

Cite this record

CBID:137037 http://www.chembase.cn/molecule-137037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethan-1-one
IUPAC Traditional name
1-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethanone
Synonyms
5-Acetyl-10,11-dihydro-5H-dibenz[b,f]azepine
5-Acetyliminodibenzyl
5-乙酰基-10,11-二氢-5H-二苯并[b,f]氮杂卓
5-乙酰基亚氨基二苄
CAS Number
13080-75-6
MDL Number
MFCD00191704
PubChem SID
162231302
PubChem CID
735931

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
388238 external link Add to cart Please log in.
Data Source Data ID
PubChem 735931 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.668026  H Acceptors
H Donor LogD (pH = 5.5) 3.2960975 
LogD (pH = 7.4) 3.2960975  Log P 3.2960975 
Molar Refractivity 72.0947 cm3 Polarizability 27.60401 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
95-97 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C16H15NO expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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