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38092-88-5 molecular structure
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14-chloro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

ChemBase ID: 165520
Molecular Formular: C20H21ClN2
Molecular Mass: 324.84714
Monoisotopic Mass: 324.13932636
SMILES and InChIs

SMILES:
C1(=C2CCN(CC2)C)c2c(CCc3c1nccc3)ccc(c2)Cl
Canonical SMILES:
CN1CCC(=C2c3ncccc3CCc3c2cc(Cl)cc3)CC1
InChI:
InChI=1S/C20H21ClN2/c1-23-11-8-15(9-12-23)19-18-13-17(21)7-6-14(18)4-5-16-3-2-10-22-20(16)19/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
InChIKey:
WFLOLUGQOGHZRL-UHFFFAOYSA-N

Cite this record

CBID:165520 http://www.chembase.cn/molecule-165520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
14-chloro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
IUPAC Traditional name
14-chloro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
Synonyms
9-Chloro-6,11-dihydro-11-(1-methyl-4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
8-Dechloro-9-chloro-N-methyl Desloratadine
CAS Number
38092-88-5
PubChem SID
162259653
PubChem CID
13661006

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D226355 external link Add to cart
PubChem 13661006 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 13661006 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0030696  LogD (pH = 7.4) 3.761207 
Log P 4.351586  Molar Refractivity 106.3335 cm3
Polarizability 37.212284 Å3 Polar Surface Area 16.13 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 - D226355 external link
Loratadine (L469575) Impurity. An isomer of N-Methyl Desloratadine (M316500) with antianaphylactic and antihistaminic activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Villaini, F.J. et al.: J. Med. Chem., 7, 750 (1972)
  • • Zhong, D., et al.: Pharmazie, 49, 736 (1972)
  • • Ruperez, F., et al.: J. Pharm. Biomed. Anal., 29, 35 (1972)
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PATENTS

PATENTS

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INTERNET

INTERNET

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