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132813-14-0 molecular structure
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2-chloro-4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridine

ChemBase ID: 291732
Molecular Formular: C17H17ClFN
Molecular Mass: 289.7749832
Monoisotopic Mass: 289.10335545
SMILES and InChIs

SMILES:
Fc1ccc(c2c3CCCCCCc3nc(Cl)c2)cc1
Canonical SMILES:
Clc1nc2CCCCCCc2c(c1)c1ccc(cc1)F
InChI:
InChI=1S/C17H17ClFN/c18-17-11-15(12-7-9-13(19)10-8-12)14-5-3-1-2-4-6-16(14)20-17/h7-11H,1-6H2
InChIKey:
PWYYKWZKLRXRSM-UHFFFAOYSA-N

Cite this record

CBID:291732 http://www.chembase.cn/molecule-291732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridine
IUPAC Traditional name
2-chloro-4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridine
Synonyms
2-Chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
CAS Number
132813-14-0
MDL Number
MFCD09955376
PubChem SID
180677263
PubChem CID
15020629

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD232209 Please log in.
Data Source Data ID
PubChem 15020629 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5848565  LogD (pH = 7.4) 5.5850277 
Log P 5.58503  Molar Refractivity 81.3802 cm3
Polarizability 32.11323 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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