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109537-11-3 molecular structure
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ethyl 4-{14-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate

ChemBase ID: 165517
Molecular Formular: C22H23ClN2O2
Molecular Mass: 382.88322
Monoisotopic Mass: 382.14480567
SMILES and InChIs

SMILES:
C1Cc2c(C(=C3CCN(CC3)C(=O)OCC)c3c1cccn3)cc(cc2)Cl
Canonical SMILES:
CCOC(=O)N1CCC(=C2c3ncccc3CCc3c2cc(Cl)cc3)CC1
InChI:
InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-16(10-13-25)20-19-14-18(23)8-7-15(19)5-6-17-4-3-11-24-21(17)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
InChIKey:
BTRWFDJXJHWGSK-UHFFFAOYSA-N

Cite this record

CBID:165517 http://www.chembase.cn/molecule-165517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-{14-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate
IUPAC Traditional name
ethyl 4-{14-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate
Synonyms
4-(9-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinecarboxylic Acid Ethyl Ester
Ethyl 4-(9-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinecarboxyate
8-Dechloro-9-chloro Loratadine
CAS Number
109537-11-3
PubChem SID
162259650
PubChem CID
13661007

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D226330 external link Add to cart
PubChem 13661007 external link
Data Source Data ID Price
TRC
D226330 external link Add to cart Please log in.
Data Source Data ID
PubChem 13661007 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5274153  LogD (pH = 7.4) 4.554226 
Log P 4.5545793  Molar Refractivity 116.9769 cm3
Polarizability 41.25242 Å3 Polar Surface Area 42.43 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 - D226330 external link
Loratadine (L469575) impurity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bruttmann, G., et al.: J. Allergy Clin. Immunol., 83, 411 (1989)
  • • Haria, M., et al.: Drugs, 48, 617 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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