Home > Compound List > Compound details
76228-06-3 molecular structure
click picture or here to close

6-bromo-1,2,3,4-tetrahydroquinolin-4-one

ChemBase ID: 67181
Molecular Formular: C9H8BrNO
Molecular Mass: 226.06992
Monoisotopic Mass: 224.97892588
SMILES and InChIs

SMILES:
N1CCC(=O)c2cc(ccc12)Br
Canonical SMILES:
Brc1ccc2c(c1)C(=O)CCN2
InChI:
InChI=1S/C9H8BrNO/c10-6-1-2-8-7(5-6)9(12)3-4-11-8/h1-2,5,11H,3-4H2
InChIKey:
WAFBCQPOMZIGTJ-UHFFFAOYSA-N

Cite this record

CBID:67181 http://www.chembase.cn/molecule-67181.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1,2,3,4-tetrahydroquinolin-4-one
IUPAC Traditional name
6-bromo-2,3-dihydro-1H-quinolin-4-one
Synonyms
6-Bromo-2,3-dihydroquinolin-4(1H)-one
CAS Number
76228-06-3
MDL Number
MFCD00600620
PubChem SID
162032917
PubChem CID
759447

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.921229  H Acceptors
H Donor LogD (pH = 5.5) 2.360001 
LogD (pH = 7.4) 2.3607535  Log P 2.360766 
Molar Refractivity 52.4177 cm3 Polarizability 19.148235 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle