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90326-86-6

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Basic Information
CAS No.: 90326-86-6
Name: 5-({[(1R,2R)-2-hydroxy-3-phenoxycyclopentyl]amino}methyl)-2-methyl-6,7-dihydro-1-benzothiophen-4(5H)-one
Article Data: 2
Molecular Structure:
Molecular Structure of 90326-86-6 (5-({[(1R,2R)-2-hydroxy-3-phenoxycyclopentyl]amino}methyl)-2-methyl-6,7-dihydro-1-benzothiophen-4(5H)-one)
Formula: C21H25NO3S
Molecular Weight: 407.961
Synonyms: 5-[[[(1R,2R)-2-hydroxy-3-phenoxy-cyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-benzothiophen-4-one;
Density: 1.27 g/cm3
Boiling Point: 565.8 °C at 760 mmHg
Flash Point: 296 °C
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Specification

The Tipentosin hydrochloride, with the CAS registry number 90326-86-6, has the systematic name 5-({[(1R,2R)-2-hydroxy-3-phenoxycyclopentyl]amino}methyl)-2-methyl-6,7-dihydro-1-benzothiophen-4(5H)-one. Its molecular formula is C21H25NO3S and its molecular weight is 371.4931.

Other characteristics of the Tipentosin hydrochloride can be summarised as followings: (1)ACD/LogP: 3.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.31; (4)ACD/LogD (pH 7.4): 1.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.62; (7)ACD/KOC (pH 5.5): 1.47; (8)ACD/KOC (pH 7.4): 20.16; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 67.01 Å2; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 103.39 cm3; (15)Molar Volume: 291.9 cm3; (16)Polarizability: 40.99×10-24cm3; (17)Surface Tension: 57.2 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 296 °C; (20)Enthalpy of Vaporization: 89.4 kJ/mol; (21)Boiling Point: 565.8 °C at 760 mmHg; (22)Vapour Pressure: 1.23E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C2c1c(sc(c1)C)CCC2CN[C@@H]4CCC(Oc3ccccc3)[C@@H]4O
2.InChI: InChI=1/C21H25NO3S/c1-13-11-16-19(26-13)10-7-14(20(16)23)12-22-17-8-9-18(21(17)24)25-15-5-3-2-4-6-15/h2-6,11,14,17-18,21-22,24H,7-10,12H2,1H3/t14?,17-,18?,21-/m1/s1
3.InChIKey: IMKMRGOTDDUQHF-CMESAMNABR