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150812-13-8 molecular structure
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ethyl N-(2-amino-4-{[(4-fluorophenyl)methyl]amino}phenyl)carbamate hydrochloride

ChemBase ID: 177434
Molecular Formular: C16H19ClFN3O2
Molecular Mass: 339.7923632
Monoisotopic Mass: 339.11498276
SMILES and InChIs

SMILES:
c1(ccc(cc1)CNc1ccc(c(c1)N)NC(=O)OCC)F.Cl
Canonical SMILES:
CCOC(=O)Nc1ccc(cc1N)NCc1ccc(cc1)F.Cl
InChI:
InChI=1S/C16H18FN3O2.ClH/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11;/h3-9,19H,2,10,18H2,1H3,(H,20,21);1H
InChIKey:
IRTSOTYNVNKKNY-UHFFFAOYSA-N

Cite this record

CBID:177434 http://www.chembase.cn/molecule-177434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl N-(2-amino-4-{[(4-fluorophenyl)methyl]amino}phenyl)carbamate hydrochloride
IUPAC Traditional name
retigabine hydrochloride
Synonyms
N-(2-Amino-4-(4-fluorobenzylamino)phenyl)carbamic Acid Ethyl Ester Dihydrochloride
Ethyl [2-Amino-4-[[(4-fluorophenyl)methyl]amino]phenyl]carbamate Dihydrochloride
D 20443
Ezogabine Dihydrochloride
Retigabine Dihydrochloride
CAS Number
150812-13-8
PubChem SID
164233344
PubChem CID
10020110

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC R189051 external link Add to cart
PubChem 10020110 external link
Data Source Data ID Price
TRC
R189051 external link Add to cart Please log in.
Data Source Data ID
PubChem 10020110 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.604796  H Acceptors
H Donor LogD (pH = 5.5) 2.6849136 
LogD (pH = 7.4) 2.6979141  Log P 2.6980824 
Molar Refractivity 87.0164 cm3 Polarizability 31.129387 Å3
Polar Surface Area 76.38 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
168-170°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere 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 - R189051 external link
A new experimental anticonvulsant drug. Anxiolytic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dailey, J.W.; et al.: Neuroscience Lett., 195, 77 (1995)
  • • Korsgaard, M.P.G., et al.: J. Pharmacol. Exp. Ther., 314, 1, 282 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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