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32943-25-2 molecular structure
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5-chloro-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

ChemBase ID: 164339
Molecular Formular: C14H12ClN
Molecular Mass: 229.70478
Monoisotopic Mass: 229.06582707
SMILES and InChIs

SMILES:
C1Cc2c(Nc3c1cccc3)cc(cc2)Cl
Canonical SMILES:
Clc1ccc2c(c1)Nc1ccccc1CC2
InChI:
InChI=1S/C14H12ClN/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-4,7-9,16H,5-6H2
InChIKey:
MHUXTOYYIDFXRF-UHFFFAOYSA-N

Cite this record

CBID:164339 http://www.chembase.cn/molecule-164339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
IUPAC Traditional name
5-chloro-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
Synonyms
3-Chloro-10,11-dihydro-5H-dibenz[b,f]azepine
3-Chloroiminodibenzyl
CAS Number
32943-25-2
PubChem SID
162258474
PubChem CID
118364

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C366920 external link Add to cart
PubChem 118364 external link
Data Source Data ID Price
TRC
C366920 external link Add to cart Please log in.
Data Source Data ID
PubChem 118364 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.201948  H Acceptors
H Donor LogD (pH = 5.5) 4.580332 
LogD (pH = 7.4) 4.580333  Log P 4.580333 
Molar Refractivity 67.6292 cm3 Polarizability 25.72384 Å3
Polar Surface Area 12.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C366920 external link
3-Chloroiminodibenzyl is a metabolite of Desipramine (D290050) and Clomipramine (C587050).

REFERENCES

REFERENCES

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  • • Borg, D., et al.: Biochem. Pharmacol., 14, 115 (1965)
  • • El-Demerdash, E., et al.: Toxicol. Lett., 152, 159 (1965)
  • • Balk Rde, S., et al.: Neurochem. Res., 35, 1761 (1965)
  • • Cordero, M., et al.: Anticancer Drugs, 21, 932 (1965)
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PATENTS

PATENTS

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INTERNET

INTERNET

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