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87864-14-0 molecular structure
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2-chloro-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide

ChemBase ID: 164191
Molecular Formular: C16H20ClN3O
Molecular Mass: 305.8025
Monoisotopic Mass: 305.12948996
SMILES and InChIs

SMILES:
c1ccc2c(c1)nc(cc2C(=O)NCCN(CC)CC)Cl
Canonical SMILES:
CCN(CCNC(=O)c1cc(Cl)nc2c1cccc2)CC
InChI:
InChI=1S/C16H20ClN3O/c1-3-20(4-2)10-9-18-16(21)13-11-15(17)19-14-8-6-5-7-12(13)14/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)
InChIKey:
WZBLJANCSMJDSS-UHFFFAOYSA-N

Cite this record

CBID:164191 http://www.chembase.cn/molecule-164191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
IUPAC Traditional name
2-chloro-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
Synonyms
2-Chloro-N-(2-diethylaminoethyl)cinchoninamide
Desbutoxy 2-Chloro Dibucaine
2-Chloro-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide
CAS Number
87864-14-0
PubChem SID
162258326
PubChem CID
13255244

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C365260 external link Add to cart
PubChem 13255244 external link
Data Source Data ID Price
TRC
C365260 external link Add to cart Please log in.
Data Source Data ID
PubChem 13255244 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.6268015  H Acceptors
H Donor LogD (pH = 5.5) -0.4597345 
LogD (pH = 7.4) 1.1136062  Log P 2.7616992 
Molar Refractivity 87.3368 cm3 Polarizability 34.285618 Å3
Polar Surface Area 45.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
65-67°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C365260 external link
Intermediate in the preparation of Dibucaine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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