sodium 7-({6-chloro-10-methyl-9,9-dioxo-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}amino)heptanoate hydrate

• ChemBase ID: 155080
• Molecular Formular: C21H26ClN2NaO5S
• Molecular Mass: 476.94931
• Monoisotopic Mass: 476.1148649
• SMILES: CN1c2ccccc2C(c2ccc(cc2S1(=O)=O)Cl)NCCCCCCC(=O)[O-].O.[Na+]
• Canonical SMILES: [O-]C(=O)CCCCCCNC1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C.O.[Na+]
• InChI: InChI=1S/C21H25ClN2O4S.Na.H2O/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);;1H2/q;+1;/p-1
• InChIKey: HNTRDGDHBBFLPG-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(15),3,5,7,11,13-hexaen-2-yl}amino)heptanoate hydrate
• 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(15),3,5,7,11,13-hexaen-2-yl}amino)heptanoate hydrate
• Synonyms: 7-[(3-Chloro-6,11-dihydro-6-methyl-dibenzo[c,f][1,2]thiazepine-11-yl)amino]heptanoic acid S,S dioxide sodium salt hydrate; Tianeptine sodium salt hydrate

Database IDs

• CAS Number: 30123-17-2(anhydrous)
• PubChem SID: 24899985; 162249218
• PubChem CID: 71312076

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: DMSO: ≥20 mg/mL
• Apperance: white to tan powder

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H24ClN2NaO4S · xH2O

DETAILS

Sigma Aldrich - T1692

Biochem/physiol Actions
Tricyclic antidepressant; enhances serotonin uptake.