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14548-50-6 molecular structure
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7-chloro-1,2,3,4-tetrahydroquinolin-2-one

ChemBase ID: 70627
Molecular Formular: C9H8ClNO
Molecular Mass: 181.61892
Monoisotopic Mass: 181.02944156
SMILES and InChIs

SMILES:
N1C(=O)CCc2ccc(cc12)Cl
Canonical SMILES:
Clc1cc2NC(=O)CCc2cc1
InChI:
InChI=1S/C9H8ClNO/c10-7-3-1-6-2-4-9(12)11-8(6)5-7/h1,3,5H,2,4H2,(H,11,12)
InChIKey:
HBKUREOLTIMYPY-UHFFFAOYSA-N

Cite this record

CBID:70627 http://www.chembase.cn/molecule-70627.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-1,2,3,4-tetrahydroquinolin-2-one
IUPAC Traditional name
7-chloro-3,4-dihydro-1H-quinolin-2-one
Synonyms
7-Chloro-3,4-dihydroquinolin-2(1H)-one
CAS Number
14548-50-6
MDL Number
MFCD09033162
PubChem SID
162036342
PubChem CID
13690766

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.587854  H Acceptors
H Donor LogD (pH = 5.5) 2.1206636 
LogD (pH = 7.4) 2.1206632  Log P 2.1206636 
Molar Refractivity 48.9907 cm3 Polarizability 18.198551 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
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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