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154057-56-4 molecular structure
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3-(bromomethyl)-2-cyclopropyl-4-(4-fluorophenyl)quinoline

ChemBase ID: 289139
Molecular Formular: C19H15BrFN
Molecular Mass: 356.2315032
Monoisotopic Mass: 355.03718971
SMILES and InChIs

SMILES:
Fc1ccc(c2c(CBr)c(C3CC3)nc3ccccc23)cc1
Canonical SMILES:
BrCc1c(nc2c(c1c1ccc(cc1)F)cccc2)C1CC1
InChI:
InChI=1S/C19H15BrFN/c20-11-16-18(12-7-9-14(21)10-8-12)15-3-1-2-4-17(15)22-19(16)13-5-6-13/h1-4,7-10,13H,5-6,11H2
InChIKey:
QCNHMJKMLPPGMF-UHFFFAOYSA-N

Cite this record

CBID:289139 http://www.chembase.cn/molecule-289139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(bromomethyl)-2-cyclopropyl-4-(4-fluorophenyl)quinoline
IUPAC Traditional name
3-(bromomethyl)-2-cyclopropyl-4-(4-fluorophenyl)quinoline
Synonyms
3-(Bromomethyl)-2-cyclopropyl-4-(4-fluorophenyl)quinoline
CAS Number
154057-56-4
MDL Number
MFCD09031391
PubChem SID
180674670
PubChem CID
29927785

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD216647 Please log in.
Data Source Data ID
PubChem 29927785 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5405374  LogD (pH = 7.4) 5.6038594 
Log P 5.6047316  Molar Refractivity 90.173 cm3
Polarizability 36.63569 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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INTERNET

INTERNET

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