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155047-76-0

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Basic Information
CAS No.: 155047-76-0
Name: CIS-[2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHYL P-TOLYLSULFONATE
Molecular Structure:
Molecular Structure of 155047-76-0 (CIS-[2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHYL P-TOLYLSULFONATE)
Formula: C21H20Cl2N2O5S
Molecular Weight: 431.429
Synonyms: [2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;cis-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-ylmethyl toluene-p-sulphonate;cis-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-ylmethyl toluene-p-sulphonate;
EINECS: 288-058-5
Density: 1.444 g/cm3
Melting Point: 120-122 °C
Boiling Point: 665.674 °C at 760 mmHg
Flash Point: 356.387 °C
Appearance: Off-White Solid
PSA: 88.03000
LogP: 5.55530
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Specification

The 2-Thiazolamine, N-(cyclopropylphenylmethyl)-4-(2,4-dichlorophenyl)-5-methyl-N-propyl-, (-)-, with the CAS registry number 155047-76-0, is also known as cis-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-ylmethyl toluene-p-sulphonate. It belongs to the product categories of Pharmaceutical Intermediates; Aromatics Compounds; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C21H20Cl2N2O5S and molecular weight is 483.37. What's more, its systematic name is [2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate. It is used as an intermediate in the synthesis of the drug ketoconazole.

Physical properties of 2-Thiazolamine, N-(cyclopropylphenylmethyl)-4-(2,4-dichlorophenyl)-5-methyl-N-propyl-, (-)- are: (1)ACD/LogP: 3.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 47; (6)ACD/BCF (pH 7.4): 843; (7)ACD/KOC (pH 5.5): 223; (8)ACD/KOC (pH 7.4): 4011; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 88.03 Å2; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 119.613 cm3; (15)Molar Volume: 334.731 cm3; (16)Polarizability: 47.418×10-24cm3; (17)Surface Tension: 53.093 dyne/cm; (18)Density: 1.444 g/cm3; (19)Flash Point: 356.387 °C; (20)Enthalpy of Vaporization: 94.342 kJ/mol; (21)Boiling Point: 665.674 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(OCC1OC(OC1)(c2ccc(Cl)cc2Cl)Cn3cncc3)c4ccc(cc4)C
(2)InChI: InChI=1S/C21H20Cl2N2O5S/c1-15-2-5-18(6-3-15)31(26,27)29-12-17-11-28-21(30-17,13-25-9-8-24-14-25)19-7-4-16(22)10-20(19)23/h2-10,14,17H,11-13H2,1H3
(3)InChIKey: WAXNIYHZFWRPGS-UHFFFAOYSA-N