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845305-87-5 molecular structure
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5-bromo-N-methylpyridine-2-carboxamide

ChemBase ID: 75610
Molecular Formular: C7H7BrN2O
Molecular Mass: 215.04728
Monoisotopic Mass: 213.97417485
SMILES and InChIs

SMILES:
n1c(ccc(c1)Br)C(=O)NC
Canonical SMILES:
CNC(=O)c1ccc(cn1)Br
InChI:
InChI=1S/C7H7BrN2O/c1-9-7(11)6-3-2-5(8)4-10-6/h2-4H,1H3,(H,9,11)
InChIKey:
OHYCXPXWHPWYFX-UHFFFAOYSA-N

Cite this record

CBID:75610 http://www.chembase.cn/molecule-75610.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-N-methylpyridine-2-carboxamide
IUPAC Traditional name
5-bromo-N-methylpyridine-2-carboxamide
Synonyms
5-Bromo-N-methylpicolinamide
5-Bromo-N-methylpyridine-2-carboxamide
N-Methyl 5-bromopicolinamide
5-Bromo-N-methylpyridine-2-carboxamide
5-Bromo-N-methylpicolinamide
5-溴-N-甲基吡啶-2-甲酰胺
CAS Number
845305-87-5
MDL Number
MFCD07357421
PubChem SID
162040528
PubChem CID
22831620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22831620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.307271  H Acceptors
H Donor LogD (pH = 5.5) 0.98449236 
LogD (pH = 7.4) 0.98449266  Log P 0.9844927 
Molar Refractivity 45.127 cm3 Polarizability 17.059477 Å3
Polar Surface Area 41.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76-77°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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