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1019323-09-1 molecular structure
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2-chloro-N-(3-fluorophenyl)pyridine-4-carboxamide

ChemBase ID: 299662
Molecular Formular: C12H8ClFN2O
Molecular Mass: 250.6561232
Monoisotopic Mass: 250.03091879
SMILES and InChIs

SMILES:
c1cc(cc(c1)F)NC(=O)c1ccnc(c1)Cl
Canonical SMILES:
Fc1cccc(c1)NC(=O)c1ccnc(c1)Cl
InChI:
InChI=1S/C12H8ClFN2O/c13-11-6-8(4-5-15-11)12(17)16-10-3-1-2-9(14)7-10/h1-7H,(H,16,17)
InChIKey:
YHUIUUQXHGOUPZ-UHFFFAOYSA-N

Cite this record

CBID:299662 http://www.chembase.cn/molecule-299662.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(3-fluorophenyl)pyridine-4-carboxamide
IUPAC Traditional name
2-chloro-N-(3-fluorophenyl)pyridine-4-carboxamide
Synonyms
2-Chloro-N-(3-fluorophenyl)isonicotinamide
2-Chloro-N-(3-fluorophenyl)pyridine-4-carboxamide
CAS Number
1019323-09-1
MDL Number
MFCD11128632
PubChem SID
180685193
PubChem CID
28376017

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 28376017 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.127304  H Acceptors
H Donor LogD (pH = 5.5) 2.8143818 
LogD (pH = 7.4) 2.8143742  Log P 2.814382 
Molar Refractivity 65.5171 cm3 Polarizability 23.692467 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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