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165739-71-9 molecular structure
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13-chloro-6-methoxy-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: 164382
Molecular Formular: C21H25ClN2O2
Molecular Mass: 372.8884
Monoisotopic Mass: 372.16045573
SMILES and InChIs

SMILES:
C1(c2c(CCc3c1ncc(c3)OC)cc(cc2)Cl)(C1CCN(CC1)C)O
Canonical SMILES:
COc1cnc2c(c1)CCc1c(C2(O)C2CCN(CC2)C)ccc(c1)Cl
InChI:
InChI=1S/C21H25ClN2O2/c1-24-9-7-16(8-10-24)21(25)19-6-5-17(22)11-14(19)3-4-15-12-18(26-2)13-23-20(15)21/h5-6,11-13,16,25H,3-4,7-10H2,1-2H3
InChIKey:
RMNIHJQGNNEPGE-UHFFFAOYSA-N

Cite this record

CBID:164382 http://www.chembase.cn/molecule-164382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-chloro-6-methoxy-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-6-methoxy-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-3-methoxy-11-(1-methyl-4-piperidinyl)-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ol
8-Chloro-3-methoxy-11-(1-methyl-4-piperidinyl)-6,11-dihydro-5H-benzo[5,6]-cyclohepta[1,2-b]pyridin-11-ol
CAS Number
165739-71-9
PubChem SID
162258517
PubChem CID
18382722

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C368680 external link Add to cart
PubChem 18382722 external link
Data Source Data ID Price
TRC
C368680 external link Add to cart Please log in.
Data Source Data ID
PubChem 18382722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.610799  H Acceptors
H Donor LogD (pH = 5.5) 0.57660633 
LogD (pH = 7.4) 2.3454244  Log P 3.4402604 
Molar Refractivity 104.5357 cm3 Polarizability 40.49897 Å3
Polar Surface Area 45.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane, expand Show data source
Apperance
Yellow Foam expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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