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1019466-39-7 molecular structure
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N-(3-bromophenyl)-2-chloropyridine-4-carboxamide

ChemBase ID: 299549
Molecular Formular: C12H8BrClN2O
Molecular Mass: 311.56172
Monoisotopic Mass: 309.95085257
SMILES and InChIs

SMILES:
c1cc(cc(c1)Br)NC(=O)c1ccnc(c1)Cl
Canonical SMILES:
Brc1cccc(c1)NC(=O)c1ccnc(c1)Cl
InChI:
InChI=1S/C12H8BrClN2O/c13-9-2-1-3-10(7-9)16-12(17)8-4-5-15-11(14)6-8/h1-7H,(H,16,17)
InChIKey:
BLXXLCWYPOMTHV-UHFFFAOYSA-N

Cite this record

CBID:299549 http://www.chembase.cn/molecule-299549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-bromophenyl)-2-chloropyridine-4-carboxamide
IUPAC Traditional name
N-(3-bromophenyl)-2-chloropyridine-4-carboxamide
Synonyms
N-(3-Bromophenyl)-2-chloroisonicotinamide
N-(3-Bromophenyl)-2-chloropyridine-4-carboxamide
CAS Number
1019466-39-7
MDL Number
MFCD11128637
PubChem SID
180685080
PubChem CID
28376023

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 28376023 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.456925  H Acceptors
H Donor LogD (pH = 5.5) 3.4404325 
LogD (pH = 7.4) 3.440429  Log P 3.4404328 
Molar Refractivity 72.9235 cm3 Polarizability 26.826027 Å3
Polar Surface Area 41.99 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
26-37-62 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-P501 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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