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158326-77-3 molecular structure
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7-bromo-4,4-dimethyl-1,2,3,4-tetrahydroquinoline

ChemBase ID: 799379
Molecular Formular: C11H14BrN
Molecular Mass: 240.13956
Monoisotopic Mass: 239.03096145
SMILES and InChIs

SMILES:
c1(cc2c(cc1)C(CCN2)(C)C)Br
Canonical SMILES:
Brc1ccc2c(c1)NCCC2(C)C
InChI:
InChI=1S/C11H14BrN/c1-11(2)5-6-13-10-7-8(12)3-4-9(10)11/h3-4,7,13H,5-6H2,1-2H3
InChIKey:
LHPIITJPRRZXEX-UHFFFAOYSA-N

Cite this record

CBID:799379 http://www.chembase.cn/molecule-799379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-4,4-dimethyl-1,2,3,4-tetrahydroquinoline
IUPAC Traditional name
7-bromo-4,4-dimethyl-2,3-dihydro-1H-quinoline
Synonyms
7-bromo-4,4-dimethyl-1,2,3,4-tetrahydroquinoline
CAS Number
158326-77-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13929 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13929 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2534485  LogD (pH = 7.4) 3.2858706 
Log P 3.2863  Molar Refractivity 60.8089 cm3
Polarizability 22.583355 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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