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1161443-73-7 molecular structure
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2-{[(4-amino-5-chloro-2-ethoxyphenyl)formamido]methyl}-4-[(4-fluorophenyl)methyl]morpholin-4-ium-4-olate

ChemBase ID: 174773
Molecular Formular: C21H25ClFN3O4
Molecular Mass: 437.8923032
Monoisotopic Mass: 437.1517622
SMILES and InChIs

SMILES:
c1c(ccc(c1)C[N+]1(CC(OCC1)CNC(=O)c1cc(c(cc1OCC)N)Cl)[O-])F
Canonical SMILES:
CCOc1cc(N)c(cc1C(=O)NCC1OCC[N+](C1)([O-])Cc1ccc(cc1)F)Cl
InChI:
InChI=1S/C21H25ClFN3O4/c1-2-29-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(28,7-8-30-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)
InChIKey:
IMJYXYWPAQJNFA-UHFFFAOYSA-N

Cite this record

CBID:174773 http://www.chembase.cn/molecule-174773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(4-amino-5-chloro-2-ethoxyphenyl)formamido]methyl}-4-[(4-fluorophenyl)methyl]morpholin-4-ium-4-olate
IUPAC Traditional name
2-{[(4-amino-5-chloro-2-ethoxyphenyl)formamido]methyl}-4-[(4-fluorophenyl)methyl]morpholin-4-ium-4-olate
Synonyms
4-Amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-4-oxido-2-morpholinyl]methyl]benzamide
Mosapride N-Oxide
CAS Number
1161443-73-7
PubChem SID
164230683
PubChem CID
71750822

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M731015 external link Add to cart
PubChem 71750822 external link
Data Source Data ID Price
TRC
M731015 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750822 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.463725  H Acceptors
H Donor LogD (pH = 5.5) 1.6244771 
LogD (pH = 7.4) 1.6245279  Log P 1.6245286 
Molar Refractivity 114.3878 cm3 Polarizability 42.569683 Å3
Polar Surface Area 100.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
177-179°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
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M731015 external link
A metabolite of Mosapride (M731000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chen, H., et al.: J. Pharm. Biomed. Anal., 40, 142 (2006)
  • • Pedraglio, S., et al.: J. Pharm. Biomed. Anal., 44, 665 (2006)
  • • Christopher, L., et al.: Drug Metab. Dispos., 36, 1341 (2006)
  • • Curran, M., et al.: Drugs, 68, 981 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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