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115220-11-6 molecular structure
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sodium 5-({6-chloro-10-methyl-9,9-dioxo-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)pentanoate

ChemBase ID: 178623
Molecular Formular: C19H20ClN2NaO4S
Molecular Mass: 430.88087
Monoisotopic Mass: 430.07300009
SMILES and InChIs

SMILES:
C1(c2c(N(S(=O)(=O)c3c1ccc(c3)Cl)C)cccc2)NCCCCC(=O)[O-].[Na+]
Canonical SMILES:
[O-]C(=O)CCCCNC1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C.[Na+]
InChI:
InChI=1S/C19H21ClN2O4S.Na/c1-22-16-7-3-2-6-14(16)19(21-11-5-4-8-18(23)24)15-10-9-13(20)12-17(15)27(22,25)26;/h2-3,6-7,9-10,12,19,21H,4-5,8,11H2,1H3,(H,23,24);/q;+1/p-1
InChIKey:
GBYSEZGRQUELJJ-UHFFFAOYSA-M

Cite this record

CBID:178623 http://www.chembase.cn/molecule-178623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 5-({6-chloro-10-methyl-9,9-dioxo-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)pentanoate
IUPAC Traditional name
sodium 5-({6-chloro-10-methyl-9,9-dioxo-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)pentanoate
Synonyms
7-[(3-Chloro-6,11-dihydro-6-methyl-dibenzo[c,f][1,2]thiazepin-11-yl)amino]pentanoic Acid S,S-Dioxide Sodium Salt
Tianeptine Metabolite MC5 Sodium Salt
CAS Number
115220-11-6
PubChem SID
164234533
PubChem CID
46783084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T436810 external link Add to cart
PubChem 46783084 external link
Data Source Data ID Price
TRC
T436810 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.260695  H Acceptors
H Donor LogD (pH = 5.5) 0.6334983 
LogD (pH = 7.4) 0.5656699  Log P 0.6327952 
Molar Refractivity 115.0416 cm3 Polarizability 41.176994 Å3
Polar Surface Area 89.54 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 Solid expand Show data source
Melting Point
138-140°C expand Show data source
Storage Condition
-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 - T436810 external link
Primary metabolite of Tianeptine.

REFERENCES

REFERENCES

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  • • Dresse, A., et al.: J. Clin. Pharmacol., 28, 1115 (1988)
  • • Grislain, L., et al.: Drug Metab. Dispos., 18, 804 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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