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1060815-49-7 molecular structure
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1-(4-bromo-6-methoxypyridin-2-yl)ethan-1-one

ChemBase ID: 813703
Molecular Formular: C8H8BrNO2
Molecular Mass: 230.05862
Monoisotopic Mass: 228.9738405
SMILES and InChIs

SMILES:
C(=O)(C)c1nc(cc(c1)Br)OC
Canonical SMILES:
COc1cc(Br)cc(n1)C(=O)C
InChI:
InChI=1S/C8H8BrNO2/c1-5(11)7-3-6(9)4-8(10-7)12-2/h3-4H,1-2H3
InChIKey:
QIBNXIIHGWECHT-UHFFFAOYSA-N

Cite this record

CBID:813703 http://www.chembase.cn/molecule-813703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromo-6-methoxypyridin-2-yl)ethan-1-one
IUPAC Traditional name
1-(4-bromo-6-methoxypyridin-2-yl)ethanone
Synonyms
1-(4-bromo-6-methoxypyridin-2-yl)ethanone
CAS Number
1060815-49-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35781 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35781 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.756222  H Acceptors
H Donor LogD (pH = 5.5) 1.9046097 
LogD (pH = 7.4) 1.9046102  Log P 1.9046102 
Molar Refractivity 48.3314 cm3 Polarizability 18.625973 Å3
Polar Surface Area 39.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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