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38089-93-9 molecular structure
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13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol

ChemBase ID: 170474
Molecular Formular: C20H23ClN2O
Molecular Mass: 342.86242
Monoisotopic Mass: 342.14989105
SMILES and InChIs

SMILES:
C1Cc2c(C(c3c1cccn3)(C1CCN(CC1)C)O)ccc(c2)Cl
Canonical SMILES:
CN1CCC(CC1)C1(O)c2ccc(cc2CCc2c1nccc2)Cl
InChI:
InChI=1S/C20H23ClN2O/c1-23-11-8-16(9-12-23)20(24)18-7-6-17(21)13-15(18)5-4-14-3-2-10-22-19(14)20/h2-3,6-7,10,13,16,24H,4-5,8-9,11-12H2,1H3
InChIKey:
HSLLZISLOQPUNP-UHFFFAOYSA-N

Cite this record

CBID:170474 http://www.chembase.cn/molecule-170474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
IUPAC Traditional name
13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
Synonyms
8-Chloro-6,11-dihydro-11-(1-methyl-4-piperidinyl)-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ol
11-Hydroxy-N-methyl Dihydro Loratadine
CAS Number
38089-93-9
PubChem SID
164226384
PubChem CID
11961794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H941375 external link Add to cart
PubChem 11961794 external link
Data Source Data ID Price
TRC
H941375 external link Add to cart Please log in.
Data Source Data ID
PubChem 11961794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.586921  H Acceptors
H Donor LogD (pH = 5.5) 0.7266456 
LogD (pH = 7.4) 2.510964  Log P 3.5979316 
Molar Refractivity 98.0725 cm3 Polarizability 37.97944 Å3
Polar Surface Area 36.36 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 - H941375 external link
11-Hydroxy-N-methyl Dihydroloratadine is an impurity of Loratadine (L469575).

REFERENCES

REFERENCES

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  • • Zhong, D., et al.: Pharmazie, 49, 736 (1994)
  • • Squella, J., et al.: Talanta, 43, 2029 (1994)
  • • Ruperez, F., et al.: J. Pharm. Biomed. Anal., 29, 35 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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