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309721-18-4 molecular structure
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4-(4-chloro-2,8-dimethylquinolin-3-yl)butan-2-one

ChemBase ID: 311217
Molecular Formular: C15H16ClNO
Molecular Mass: 261.74664
Monoisotopic Mass: 261.09204182
SMILES and InChIs

SMILES:
n1c2c(c(c(c1C)CCC(=O)C)Cl)cccc2C
Canonical SMILES:
CC(=O)CCc1c(C)nc2c(c1Cl)cccc2C
InChI:
InChI=1S/C15H16ClNO/c1-9-5-4-6-13-14(16)12(8-7-10(2)18)11(3)17-15(9)13/h4-6H,7-8H2,1-3H3
InChIKey:
OHOJJBSFDXFRIJ-UHFFFAOYSA-N

Cite this record

CBID:311217 http://www.chembase.cn/molecule-311217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-chloro-2,8-dimethylquinolin-3-yl)butan-2-one
IUPAC Traditional name
4-(4-chloro-2,8-dimethylquinolin-3-yl)butan-2-one
Synonyms
4-(4-chloro-2,8-dimethylquinolin-3-yl)butan-2-one
CAS Number
309721-18-4
MDL Number
MFCD01565609

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.779736  LogD (pH = 7.4) 3.7915268 
Log P 3.7916791  Molar Refractivity 73.8765 cm3
Polarizability 29.791204 Å3 Polar Surface Area 29.96 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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