Home > Compound List > Compound details
1216989-17-1 molecular structure
click picture or here to close

N-[2-amino-6-({[4-fluoro(2H4)phenyl]methyl}amino)pyridin-3-yl]acetamide hydrochloride

ChemBase ID: 165340
Molecular Formular: C14H16ClFN4O
Molecular Mass: 310.7544432
Monoisotopic Mass: 310.09966705
SMILES and InChIs

SMILES:
c1c(ccc(c1)CNc1ccc(c(n1)N)NC(=O)C)F.Cl
Canonical SMILES:
CC(=O)Nc1ccc(nc1N)NCc1ccc(cc1)F.Cl
InChI:
InChI=1S/C14H15FN4O.ClH/c1-9(20)18-12-6-7-13(19-14(12)16)17-8-10-2-4-11(15)5-3-10;/h2-7H,8H2,1H3,(H,18,20)(H3,16,17,19);1H
InChIKey:
SNFKATSAUGOEKK-UHFFFAOYSA-N

Cite this record

CBID:165340 http://www.chembase.cn/molecule-165340.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-amino-6-({[4-fluoro(2H4)phenyl]methyl}amino)pyridin-3-yl]acetamide hydrochloride
IUPAC Traditional name
N-[2-amino-6-({[4-fluoro(2H4)phenyl]methyl}amino)pyridin-3-yl]acetamide hydrochloride
Synonyms
N-[2-Amino-6-[[(4-fluorophenyl-d4)methyl]amino]-3-pyridinyl]acetamide Hydrochloride
D 13223-d4 (Flupirtine Metabolite)
CAS Number
1216989-17-1
PubChem SID
162259473
PubChem CID
46780550

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D100067 external link Add to cart
PubChem 46780550 external link
Data Source Data ID Price
TRC
D100067 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780550 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.746072  H Acceptors
H Donor LogD (pH = 5.5) -0.05084055 
LogD (pH = 7.4) 1.2918243  Log P 1.6932261 
Molar Refractivity 79.1143 cm3 Polarizability 27.732449 Å3
Polar Surface Area 80.04 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
Apperance
White Solid expand Show data source
Melting Point
236-238°C (dec.) expand Show data source
Storage Condition
-20°C Freezer 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 - D100067 external link
The major active labelled metabolite of Flupirtine in human plasma.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Niebch, G., et al.: Arzneim.-Forsch., 42, 1343 (1992)
  • • Friedel, H., et al.: Drugs, 45, 548 (1992)
  • • Fu, I., et al.: J. Pharm. Biomed. Anal., 18, 347 (1992)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle