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884495-14-1 molecular structure
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5-bromo-2-methoxy-4-methyl-3-nitropyridine

ChemBase ID: 162941
Molecular Formular: C7H7BrN2O3
Molecular Mass: 247.04608
Monoisotopic Mass: 245.96400409
SMILES and InChIs

SMILES:
c1nc(c(c(c1Br)C)[N+](=O)[O-])OC
Canonical SMILES:
COc1ncc(c(c1[N+](=O)[O-])C)Br
InChI:
InChI=1S/C7H7BrN2O3/c1-4-5(8)3-9-7(13-2)6(4)10(11)12/h3H,1-2H3
InChIKey:
BGDKJBCVNNWITN-UHFFFAOYSA-N

Cite this record

CBID:162941 http://www.chembase.cn/molecule-162941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-methoxy-4-methyl-3-nitropyridine
IUPAC Traditional name
5-bromo-2-methoxy-4-methyl-3-nitropyridine
Synonyms
5-Bromo-2-methoxy-4-methyl-3-nitro-pyridine
5-Bromo-2-methoxy-4-methyl-3-nitropyridine
CAS Number
884495-14-1
PubChem SID
162257076
PubChem CID
40786909

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B684810 external link Add to cart
PubChem 40786909 external link
Data Source Data ID Price
TRC
B684810 external link Add to cart Please log in.
Data Source Data ID
PubChem 40786909 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4145179  LogD (pH = 7.4) 2.4145179 
Log P 2.4145179  Molar Refractivity 50.6665 cm3
Polarizability 18.71178 Å3 Polar Surface Area 67.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Light Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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