sodium 7-({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)heptanoate

• ChemBase ID: 178620
• Molecular Formular: C21H24ClN2NaO4S
• Molecular Mass: 458.93403
• Monoisotopic Mass: 458.10430022
• SMILES: C1(c2c(N(S(=O)(=O)c3c1ccc(c3)Cl)C)cccc2)NCCCCCCC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CCCCCCNC1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C.[Na+]
• InChI: InChI=1S/C21H25ClN2O4S.Na/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28;/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26);/q;+1/p-1
• InChIKey: ZLBSUOGMZDXYKE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 7-({6-chloro-10-methyl-9,9-dioxo-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)heptanoate; sodium 7-({6-chloro-10-methyl-9,9-dioxo-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl}amino)heptanoate
• IUPAC Traditional name: sodium 7-({6-chloro-10-methyl-9,9-dioxo-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)heptanoate; sodium 7-({6-chloro-10-methyl-9,9-dioxo-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl}amino)heptanoate
• Synonyms: (-)-Tianeptine Monosodium Salt; (+)-7-[(3-Chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic Acid Monosodium Salt; (+)-7-[(3-Chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic Acid S,S-Dioxide Monosodium Salt; (+)-Tianeptine Monosodium Salt; 7-[(3-Chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic Acid S,S-Dioxide Sodium Salt; S-1574; Stablon; Tianeptine Sodium Salt; (-)-7-[(3-Chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic Acid Monosodium Salt; (-)-7-[(3-Chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic Acid S,S-Dioxide Monosodium Salt; Tianeptine; Tianeptine sodiuM; 噻萘普汀钠

Database IDs

• CAS Number: 30123-17-2; 169293-32-7
• PubChem SID: 164234530
• PubChem CID: 23663953

CALCULATED PROPERTIES

• Acid pKa: 4.215957
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5208575
• LogD (pH = 7.4): 1.4687537
• Log P: 1.5311525
• Molar Refractivity: 124.2436 cm^3
• Polarizability: 44.846283 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White to Yellowish Solid
• Melting Point: 148-150°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 99%

DETAILS

Toronto Research Chemicals - T436805

Tricyclic compound with psychostimulant, anti-ulcer and anti-emetic properties. Antidepressant.

Toronto Research Chemicals - T436790

Tianeptine (T436800) enantiomer. Tricyclic compound with psychostimulant, anti-ulcer and anti-emetic properties. Antidepressant.

Toronto Research Chemicals - T436795

Tianeptine (T436800) enantiomer. Tricyclic compound with psychostimulant, anti-ulcer and anti-emetic properties. Antidepressant.

REFERENCES

• Malen, C., et al.: Experientia, 28, 811 (1972)
• Watanabe, Y., et al.: Eur. J. Pharmacol., 222, 157 (1992)
• Luine, V., et al.: Brain Res., 639, 167 (1992)
• Sheline, Y., et al.: J. Neurosci., 19, 5034 (1992)
• Watanabe, Y., et al.: Eur. J. Pharmacol., 222, 157 (1992)
• Luine, V., et al.: Brain Res., 639, 167 (1992)
• Sheline, Y., et al.: J. Neurosci., 19, 5034 (1992)