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42399-40-6

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Basic Information
CAS No.: 42399-40-6
Name: Deacetyldiltiazem
Article Data: 20
Molecular Structure:
Molecular Structure of 42399-40-6 (Deacetyldiltiazem)
Formula: C20H24N2O3S
Molecular Weight: 372.488
Synonyms: 1,5-Benzothiazepin-4(5H)-one,5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-,(2S-cis)-;Deacetyl-d-diltiazem;Deacetyldiltiazem;Desacetyldiltiazem;
EINECS: 255-795-9
Density: 1.225g/cm3
Melting Point: 86-87 °C
Boiling Point: 596.8 °C at 760mmHg
Flash Point: 314.8°C
Appearance: off-white to pale yellow solid
PSA: 78.31000
LogP: 2.86270
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Specification

The Deacetyldiltiazem with the cas registry number of 42399-40-6 belongs to the product categories of Diltiazem; Various Metabolites and Impurities; Intermediates Fine Chemicals; Metabolites Impurities; Pharmaceuticals. Its EINECS registry number is 255-795-9. This chemical's molecular formula is C20H24N2O3S and formula weight is 372.49. It is also known as (2S-cis)-5-(2-(Dimethylamino)ethyl)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one. What's more, both its IUPAC name and systematic name are the same which is called (2S,3S)-5-(2-Dimethylaminoethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one. It is off-white to pale yellow solid which can be used as a metabolite of diltiazem. 

Physical properties about this chemical are: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.09; (4)ACD/LogD (pH 7.4): 1.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.36; (7)ACD/KOC (pH 5.5): 1.05; (8)ACD/KOC (pH 7.4): 34.18; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 67.31 Å2; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 105.31 cm3; (15)Molar Volume: 304 cm3; (16)Surface Tension: 49.9 dyne/cm; (17)Density: 1.225 g/cm3; (18)Flash Point: 314.8 °C; (19)Enthalpy of Vaporization: 93.5 kJ/mol; (20)Boiling Point: 596.8 °C at 760 mmHg; (21)Vapour Pressure: 4.3E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC;
(2)Isomeric SMILES: CN(C)CCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)OC;
(3)InChI: InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1;
(4)InChIKey: NZHUXMZTSSZXSB-MOPGFXCFSA-N.