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30123-17-2

Basic Information
CAS No.: 30123-17-2
Name: Heptanoic acid,7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]-,sodium salt (1:1)
Molecular Structure:
Molecular Structure of 30123-17-2 (Heptanoic acid,7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]-,sodium salt (1:1))
Formula: C21H24ClN2NaO4S
Molecular Weight: 458.93
Synonyms: Heptanoicacid, 7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]-,monosodium salt (9CI);Dibenzo[c,f][1,2]thiazepine, heptanoic acidderiv.;Sodium7-[(3-chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoateS,S-dioxide;Stablon;Tianeptine sodium;
EINECS: 250-059-3
Density: 1.38 g/cm3
Melting Point: 180 °C
Boiling Point: 609.2 °C at 760 mmHg
Flash Point: 322.2 °C
Solubility:
Appearance: white to yellowish powder
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 97.92000
LogP: 4.39460
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  • Casno:

    30123-17-2

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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]-,sodium salt (1:1), with the CAS registry number 30123-17-2 and EINECS registry number 250-059-3, has the systematic name of sodium 7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoate. It is a kind of white to yellowish powder, and belongs to the following product categories: Intermediates & Fine Chemicals; Pharmaceuticals. And the molecular formula of the chemical is C21H24ClN2NaO4S.

The characteristics of Heptanoic acid,7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]-,sodium salt (1:1) are as followings: (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: 86.3 Å2; (13)Flash Point: 322.2 °C; (14)Enthalpy of Vaporization: 95.15 kJ/mol; (15)Boiling Point: 609.2 °C at 760 mmHg; (16)Vapour Pressure: 1.08E-15 mmHg at 25°C.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Na+].[O-]C(=O)CCCCCCNC3c1c(cc(Cl)cc1)S(=O)(=O)N(c2c3cccc2)C
(2)InChI: InChI=1/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
(3)InChIKey: ZLBSUOGMZDXYKE-REWHXWOFAT