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41359-09-5 molecular structure
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3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(12),5(10),6,8,13,15-hexaene-11-carbonyl chloride

ChemBase ID: 171570
Molecular Formular: C15H10ClNO2
Molecular Mass: 271.6984
Monoisotopic Mass: 271.04000625
SMILES and InChIs

SMILES:
C12C(c3c(N(c4c1cccc4)C(=O)Cl)cccc3)O2
Canonical SMILES:
ClC(=O)N1c2ccccc2C2C(c3c1cccc3)O2
InChI:
InChI=1S/C15H10ClNO2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H
InChIKey:
APUQYWUBOQEAJX-UHFFFAOYSA-N

Cite this record

CBID:171570 http://www.chembase.cn/molecule-171570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(12),5(10),6,8,13,15-hexaene-11-carbonyl chloride
IUPAC Traditional name
3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(12),5(10),6,8,13,15-hexaene-11-carbonyl chloride
Synonyms
1a,10b-Dihydro-6H-dibenz[b,f]oxireno[d]azepine-6-carbonyl Chloride
Iminostilbene 10,11-Epoxide-N-carbonyl Chloride
CAS Number
41359-09-5
PubChem SID
164227480
PubChem CID
602047

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I445015 external link Add to cart
PubChem 602047 external link
Data Source Data ID Price
TRC
I445015 external link Add to cart Please log in.
Data Source Data ID
PubChem 602047 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3147206  LogD (pH = 7.4) 3.3147206 
Log P 3.3147206  Molar Refractivity 72.0206 cm3
Polarizability 27.716793 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I445015 external link
An intermediate in the production of Carbamazepine metabolites

REFERENCES

REFERENCES

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  • • Kawashima, K., et al.: Chem. Pharm. Bull., 26, 951 (1978)
  • • Bellucci, G., et al.: J. Med. Chem., 30, 768 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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