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845305-86-4 molecular structure
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5-bromo-N,N-dimethylpyridine-2-carboxamide

ChemBase ID: 298840
Molecular Formular: C8H9BrN2O
Molecular Mass: 229.07386
Monoisotopic Mass: 227.98982492
SMILES and InChIs

SMILES:
CN(C)C(=O)c1ccc(cn1)Br
Canonical SMILES:
Brc1ccc(nc1)C(=O)N(C)C
InChI:
InChI=1S/C8H9BrN2O/c1-11(2)8(12)7-4-3-6(9)5-10-7/h3-5H,1-2H3
InChIKey:
KQRHFAPOFNDZHY-UHFFFAOYSA-N

Cite this record

CBID:298840 http://www.chembase.cn/molecule-298840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-N,N-dimethylpyridine-2-carboxamide
IUPAC Traditional name
5-bromo-N,N-dimethylpyridine-2-carboxamide
Synonyms
5-Bromopyridine-2-carboxylic acid dimethylamide
5-Bromo-N,N-dimethylpyridine-2-carboxamide
5-溴-N,N-二甲基吡啶-2-甲酰胺
CAS Number
845305-86-4
MDL Number
MFCD07357419
PubChem SID
180684371
PubChem CID
22831618

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 22831618 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2081685  LogD (pH = 7.4) 1.2081687 
Log P 1.2081687  Molar Refractivity 50.0237 cm3
Polarizability 18.859571 Å3 Polar Surface Area 33.2 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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