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1019373-47-7 molecular structure
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2-chloro-N-[(4-methoxyphenyl)methyl]pyridine-4-carboxamide

ChemBase ID: 299484
Molecular Formular: C14H13ClN2O2
Molecular Mass: 276.71822
Monoisotopic Mass: 276.06655535
SMILES and InChIs

SMILES:
COc1ccc(cc1)CNC(=O)c1ccnc(c1)Cl
Canonical SMILES:
COc1ccc(cc1)CNC(=O)c1ccnc(c1)Cl
InChI:
InChI=1S/C14H13ClN2O2/c1-19-12-4-2-10(3-5-12)9-17-14(18)11-6-7-16-13(15)8-11/h2-8H,9H2,1H3,(H,17,18)
InChIKey:
WITLOCPGBPXBKG-UHFFFAOYSA-N

Cite this record

CBID:299484 http://www.chembase.cn/molecule-299484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[(4-methoxyphenyl)methyl]pyridine-4-carboxamide
IUPAC Traditional name
2-chloro-N-[(4-methoxyphenyl)methyl]pyridine-4-carboxamide
Synonyms
2-Chloro-N-(4-methoxybenzyl)isonicotinamide
2-Chloro-N-(4-methoxybenzyl)pyridine-4-carboxamide
CAS Number
1019373-47-7
MDL Number
MFCD12550369
PubChem SID
180685015
PubChem CID
28376140

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 28376140 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.567387  H Acceptors
H Donor LogD (pH = 5.5) 2.220913 
LogD (pH = 7.4) 2.2209132  Log P 2.2209134 
Molar Refractivity 74.8181 cm3 Polarizability 28.162453 Å3
Polar Surface Area 51.22 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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