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209984-31-6 molecular structure
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(10Z)-10-(hydroxyimino)-8-methyl-8-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one

ChemBase ID: 173538
Molecular Formular: C15H12N2O2
Molecular Mass: 252.26798
Monoisotopic Mass: 252.08987763
SMILES and InChIs

SMILES:
c12/c(=N/O)/c(=O)n(c3c(c1cccc2)cccc3)C
Canonical SMILES:
O/N=c/1\c(=O)n(C)c2c(c3c1cccc3)cccc2
InChI:
InChI=1S/C15H12N2O2/c1-17-13-9-5-4-7-11(13)10-6-2-3-8-12(10)14(16-19)15(17)18/h2-9,19H,1H3/b16-14-
InChIKey:
QVRCJTODZXUHRW-PEZBUJJGSA-N

Cite this record

CBID:173538 http://www.chembase.cn/molecule-173538.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(10Z)-10-(hydroxyimino)-8-methyl-8-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one
IUPAC Traditional name
(10Z)-10-(hydroxyimino)-8-methyl-8-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one
Synonyms
5-Methyl-5H-dibenz[b,d]azepine-6,7-dione 7-Oxime
CAS Number
209984-31-6
PubChem SID
164229448
PubChem CID
71750290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M299700 external link Add to cart
PubChem 71750290 external link
Data Source Data ID Price
TRC
M299700 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.8068233  H Acceptors
H Donor LogD (pH = 5.5) 2.4514894 
LogD (pH = 7.4) 1.7875328  Log P 2.4723148 
Molar Refractivity 72.5488 cm3 Polarizability 28.681755 Å3
Polar Surface Area 52.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M299700 external link
An intermediate in the preparation of γ-secretase inhibitors

REFERENCES

REFERENCES

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  • • Fauq, A., et al.: Bioorg. Med. Chem. Lett., 17, 6392 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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