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135906-00-2 molecular structure
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1-cyclohexyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ChemBase ID: 73955
Molecular Formular: C16H17NO3
Molecular Mass: 271.31108
Monoisotopic Mass: 271.12084341
SMILES and InChIs

SMILES:
n1(C2CCCCC2)cc(C(=O)O)c(=O)c2c1cccc2
Canonical SMILES:
OC(=O)c1cn(C2CCCCC2)c2c(c1=O)cccc2
InChI:
InChI=1S/C16H17NO3/c18-15-12-8-4-5-9-14(12)17(10-13(15)16(19)20)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2,(H,19,20)
InChIKey:
DTLUKEHVTWNAGE-UHFFFAOYSA-N

Cite this record

CBID:73955 http://www.chembase.cn/molecule-73955.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclohexyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
IUPAC Traditional name
1-cyclohexyl-4-oxoquinoline-3-carboxylic acid
Synonyms
1-Cyclohexyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CAS Number
135906-00-2
MDL Number
MFCD00277770
PubChem SID
162038874
PubChem CID
2729105

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2729105 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3774877  H Acceptors
H Donor LogD (pH = 5.5) 3.11829 
LogD (pH = 7.4) 2.111806  Log P 3.172376 
Molar Refractivity 76.342 cm3 Polarizability 28.747152 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
237-238°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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