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22190-40-5 molecular structure
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1-(6-bromo-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

ChemBase ID: 257485
Molecular Formular: C11H12BrNO
Molecular Mass: 254.12308
Monoisotopic Mass: 253.01022601
SMILES and InChIs

SMILES:
N1(c2c(cc(cc2)Br)CCC1)C(=O)C
Canonical SMILES:
Brc1ccc2c(c1)CCCN2C(=O)C
InChI:
InChI=1S/C11H12BrNO/c1-8(14)13-6-2-3-9-7-10(12)4-5-11(9)13/h4-5,7H,2-3,6H2,1H3
InChIKey:
BHQKJGRWIRTURN-UHFFFAOYSA-N

Cite this record

CBID:257485 http://www.chembase.cn/molecule-257485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-bromo-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
IUPAC Traditional name
1-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)ethanone
Synonyms
1-(6-bromo-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
1-acetyl-6-bromo-1,2,3,4-tetrahydroquinoline
CAS Number
22190-40-5
MDL Number
MFCD05664819
PubChem SID
164313395
PubChem CID
89622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 89622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.328232  LogD (pH = 7.4) 2.328232 
Log P 2.328232  Molar Refractivity 59.5703 cm3
Polarizability 22.78005 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
59 - 61°C expand Show data source
Hydrophobicity(logP)
2.774 expand Show data source
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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