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1019383-26-6 molecular structure
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2-chloro-N-[2-(diethylamino)ethyl]pyridine-4-carboxamide

ChemBase ID: 299448
Molecular Formular: C12H18ClN3O
Molecular Mass: 255.74382
Monoisotopic Mass: 255.11383989
SMILES and InChIs

SMILES:
CCN(CC)CCNC(=O)c1ccnc(c1)Cl
Canonical SMILES:
CCN(CCNC(=O)c1ccnc(c1)Cl)CC
InChI:
InChI=1S/C12H18ClN3O/c1-3-16(4-2)8-7-15-12(17)10-5-6-14-11(13)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,17)
InChIKey:
HPWOVMQORBWHSR-UHFFFAOYSA-N

Cite this record

CBID:299448 http://www.chembase.cn/molecule-299448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[2-(diethylamino)ethyl]pyridine-4-carboxamide
IUPAC Traditional name
2-chloro-N-[2-(diethylamino)ethyl]pyridine-4-carboxamide
Synonyms
2-Chloro-N-[2-(diethylamino)ethyl]isonicotinamide
2-Chloro-N-[2-(diethylamino)ethyl]pyridine-4-carboxamide
CAS Number
1019383-26-6
MDL Number
MFCD11128625
PubChem SID
180684979
PubChem CID
28375998

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 28375998 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.795321  H Acceptors
H Donor LogD (pH = 5.5) -1.8350618 
LogD (pH = 7.4) -0.26172078  Log P 1.3863721 
Molar Refractivity 71.2586 cm3 Polarizability 26.782257 Å3
Polar Surface Area 45.23 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
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-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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