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61640-16-2 molecular structure
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4-(4-chloro-2-methylquinolin-3-yl)butan-2-one

ChemBase ID: 311158
Molecular Formular: C14H14ClNO
Molecular Mass: 247.72006
Monoisotopic Mass: 247.07639175
SMILES and InChIs

SMILES:
c1(c(c2c(nc1C)cccc2)Cl)CCC(=O)C
Canonical SMILES:
CC(=O)CCc1c(C)nc2c(c1Cl)cccc2
InChI:
InChI=1S/C14H14ClNO/c1-9(17)7-8-11-10(2)16-13-6-4-3-5-12(13)14(11)15/h3-6H,7-8H2,1-2H3
InChIKey:
RJNCBNFDDJUWAS-UHFFFAOYSA-N

Cite this record

CBID:311158 http://www.chembase.cn/molecule-311158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-chloro-2-methylquinolin-3-yl)butan-2-one
IUPAC Traditional name
4-(4-chloro-2-methylquinolin-3-yl)butan-2-one
Synonyms
4-(4-chloro-2-methylquinolin-3-yl)butan-2-one
CAS Number
61640-16-2
MDL Number
MFCD00484448

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) 3.2657044  LogD (pH = 7.4) 3.2780974 
Log P 3.2782578  Molar Refractivity 68.8353 cm3
Polarizability 28.027151 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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