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66981-73-5

Basic Information
CAS No.: 66981-73-5
Name: Heptanoic acid,7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]-
Molecular Structure:
Molecular Structure of 66981-73-5 (Heptanoic acid,7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]-)
Formula: C21H25ClN2O4S
Molecular Weight: 436.95
Synonyms: Heptanoicacid, 7-[(3-chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl)amino]-,S,S-dioxide, (?à)-;Dibenzo[c,f][1,2]thiazepine, heptanoic acid deriv.;Coaxil;Tianeptine acid;
EINECS: 250-059-3
Density: 1.38 g/cm3
Melting Point: 129-131 °C
Boiling Point: 609.2 °C at 760 mmHg
Flash Point: 322.2 °C
Solubility:
Appearance: white solid
Hazard Symbols:
Risk Codes:
Safety:
Transport Information: UN 3249
PSA: 95.09000
LogP: 5.72930
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Specification

The Heptanoic acid,7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]- , with cas registry number of 66981-73-5, is also known as Stablon ; Tianeptina ; Tianeptine ; Tianeptinum . Its IUPAC name and systematic name are the same which is 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid . This compound belongs to the categories of Heterocyclic Compounds; Intermediates & Fine Chemicals; Pharmaceuticals. Its BRN registry number is 1232295.

Physical properties about this chemical are: (1) ACD/LogP: 2.57 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): 0.22 ; (4) ACD/LogD (pH 7.4): 0.02 ; (5) ACD/BCF (pH 5.5): 1 ; (6) ACD/BCF (pH 7.4): 1 ; (7) ACD/KOC (pH 5.5): 2.67 ; (8) ACD/KOC (pH 7.4): 1.7 ; (9) #H bond acceptors: 6 ; (10) #H bond donors: 2 ; (11) #Freely Rotating Bonds: 8 ; (12) Polar Surface Area: 75.3 Å2 ; (13) Index of Refraction: 1.639 ; (14) Molar Refractivity: 113.89 cm3 ; (15) Molar Volume: 316.4 cm3 ; (16) Surface Tension: 64.3 dyne/cm ; (17) Density: 1.38 g/cm3 ; (18) Flash Point: 322.2 °C ; (19) Enthalpy of Vaporization: 95.15 kJ/mol ; (20) Boiling Point: 609.2 °C at 760 mmHg ; (21) Vapour Pressure: 1.08E-15 mmHg at 25°C.

Uses of Heptanoic acid,7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]- : this chemical has been used as a drug which is an tricyclic antidepressant with psychostimulant, anti-ulcer and anti-emetic properties.

You can still convert the following datas into molecular structure:
(1) SMILES:Clc1cc2c(cc1)C(c3c(N(C)S2(=O)=O)cccc3)NCCCCCCC(=O)O ;
(2) InChI:InChI=1/C21H25ClN2O4S/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) ;
(3) InChIKey:JICJBGPOMZQUBB-UHFFFAOYAW