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1196145-15-9 molecular structure
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2-bromo-1-(5-methoxypyridin-3-yl)ethan-1-one

ChemBase ID: 813852
Molecular Formular: C8H8BrNO2
Molecular Mass: 230.05862
Monoisotopic Mass: 228.9738405
SMILES and InChIs

SMILES:
C(=O)(CBr)c1cncc(c1)OC
Canonical SMILES:
COc1cc(cnc1)C(=O)CBr
InChI:
InChI=1S/C8H8BrNO2/c1-12-7-2-6(4-10-5-7)8(11)3-9/h2,4-5H,3H2,1H3
InChIKey:
KMGYGCFRCYYRAO-UHFFFAOYSA-N

Cite this record

CBID:813852 http://www.chembase.cn/molecule-813852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(5-methoxypyridin-3-yl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(5-methoxypyridin-3-yl)ethanone
Synonyms
2-bromo-1-(5-methoxypyridin-3-yl)ethanone
CAS Number
1196145-15-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35956 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35956 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 18.53304 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 14.8174095  H Acceptors
H Donor LogD (pH = 5.5) 0.87514955 
LogD (pH = 7.4) 0.87834775  Log P 0.8783887 
Molar Refractivity 48.5038 cm3

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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