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1211519-89-9 molecular structure
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methyl 6-bromo-5-nitropyridine-3-carboxylate

ChemBase ID: 797619
Molecular Formular: C7H5BrN2O4
Molecular Mass: 261.0296
Monoisotopic Mass: 259.94326865
SMILES and InChIs

SMILES:
O(C(=O)c1cc(c(nc1)Br)[N+](=O)[O-])C
Canonical SMILES:
[O-][N+](=O)c1cc(cnc1Br)C(=O)OC
InChI:
InChI=1S/C7H5BrN2O4/c1-14-7(11)4-2-5(10(12)13)6(8)9-3-4/h2-3H,1H3
InChIKey:
DBBBELCPCXHASZ-UHFFFAOYSA-N

Cite this record

CBID:797619 http://www.chembase.cn/molecule-797619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-bromo-5-nitropyridine-3-carboxylate
IUPAC Traditional name
methyl 6-bromo-5-nitropyridine-3-carboxylate
Synonyms
Methyl 6-broMo-5-nitronicotinate
CAS Number
1211519-89-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9152 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9152 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) 1.6733092  LogD (pH = 7.4) 1.6733092 
Log P 1.6733092  Molar Refractivity 50.7119 cm3
Polarizability 19.030064 Å3 Polar Surface Area 82.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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