CAS No.67914-86-7,cis-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-ylmethyl methanesulphonate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	67914-86-7
Name:	cis-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-ylmethyl methanesulphonate
Article Data:	1

Formula:	C₁₄H₁₅Cl₂N₃O₅S
Molecular Weight:	408.262
Synonyms:	1,3-Dioxolane-4-methanol,2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, methanesulfonate(ester), (2R,4R)-rel- (9CI);1,3-Dioxolane-4-methanol,2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, methanesulfonate(ester), cis-;
EINECS:	267-749-5
Density:	1.59 g/cm³
Melting Point:	98 °C
Boiling Point:	615.5 °C at 760 mmHg
Flash Point:	326 °C
Appearance:	white-to-off-white powder
PSA:	100.92000
LogP:	2.91030

Synthetic route

: 124-63-0
methanesulfonyl chloride

: 67914-85-6
cis-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol

: 67914-86-7
cis-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

Conditions

Conditions	Yield
With pyridine	87%

: 61397-56-6
(+/-)-cis-[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-yl]methyl benzoate

: 67914-86-7
cis-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1.) NaH, 3.) aq. NaOH 2: 87 percent / pyridine View Scheme

: 79538-92-4
4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1-methyl-1H-1,2,4-triazol-5(4H)-one

: 67914-86-7
cis-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

: 89848-43-1
4-[4-(4-{4-[(2R,4S)-2-(2,4-Dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-methyl-2,4-dihydro-[1,2,4]triazol-3-one

Conditions

Conditions	Yield
With sodium hydride 1.) Me2SO, 50 deg C, 1 h, 2.) Me2SO, 100 deg C, 3 h; Yield given. Multistep reaction;

: 74853-20-6
1-ethyl-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one

: 67914-86-7
cis-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

: 89848-45-3
4-[4-(4-{4-[(2R,4S)-2-(2,4-Dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-ethyl-2,4-dihydro-[1,2,4]triazol-3-one

Conditions

Conditions	Yield
With sodium hydride 1.) Me2SO, 50 deg C, 1 h, 2.) Me2SO, 100 deg C, 3 h; Yield given. Multistep reaction;

: 79538-91-3
4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one

: 67914-86-7
cis-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

: 89848-47-5
4-[4-(4-{4-[(2R,4S)-2-(2,4-Dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-propyl-2,4-dihydro-[1,2,4]triazol-3-one

Conditions

Conditions	Yield
With sodium hydride 1.) Me2SO, 50 deg C, 1 h, 2.) Me2SO, 100 deg C, 3 h; Yield given. Multistep reaction;

: 89848-19-1
4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1-isopropyl-1H-1,2,4-triazol-5(4H)-one

: 67914-86-7
cis-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

: 89848-49-7
cis-4-<4-<4-<4-<<2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl>methoxy>phenyl>-1-piperazinyl>phenyl>-2,4-dihydro-2-(1-methylethyl)-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With sodium hydride 1.) Me2SO, 50 deg C, 1 h, 2.) Me2SO, 100 deg C, 3 h; Yield given. Multistep reaction;

: 74853-17-1
4-{4-[4-(4-Hydroxy-phenyl)-piperazin-1-yl]-phenyl}-2,5-dimethyl-2,4-dihydro-[1,2,4]triazol-3-one

: 67914-86-7
cis-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

: 89848-44-2
4-[4-(4-{4-[(2R,4S)-2-(2,4-Dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2,5-dimethyl-2,4-dihydro-[1,2,4]triazol-3-one

Conditions

Conditions	Yield
With sodium hydride 1.) Me2SO, 50 deg C, 1 h, 2.) Me2SO, 100 deg C, 3 h; Yield given. Multistep reaction;

: 89848-21-5
4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1-isobutyl-1H-1,2,4-triazol-5(4H)-one

: 67914-86-7
cis-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

: 89848-53-3
4-[4-(4-{4-[(2R,4S)-2-(2,4-Dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-isobutyl-2,4-dihydro-[1,2,4]triazol-3-one

Conditions

Conditions	Yield
With sodium hydride 1.) Me2SO, 50 deg C, 1 h, 2.) Me2SO, 100 deg C, 3 h; Yield given. Multistep reaction;

: 89848-20-4
1-butyl-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one

: 67914-86-7
cis-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

: 89848-51-1
2-Butyl-4-[4-(4-{4-[(2R,4S)-2-(2,4-dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2,4-dihydro-[1,2,4]triazol-3-one

Conditions

Conditions	Yield
With sodium hydride 1.) Me2SO, 50 deg C, 1 h, 2.) Me2SO, 100 deg C, 3 h; Yield given. Multistep reaction;

: 74853-18-2
2-Ethyl-4-{4-[4-(4-hydroxy-phenyl)-piperazin-1-yl]-phenyl}-5-methyl-2,4-dihydro-[1,2,4]triazol-3-one

: 67914-86-7
cis-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

: 89848-46-4
4-[4-(4-{4-[(2R,4S)-2-(2,4-Dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-ethyl-5-methyl-2,4-dihydro-[1,2,4]triazol-3-one

Conditions

Conditions	Yield
With sodium hydride 1.) Me2SO, 50 deg C, 1 h, 2.) Me2SO, 100 deg C, 3 h; Yield given. Multistep reaction;

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Specification

The 1,3-Dioxolane-4-methanol,2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, 4-methanesulfonate,(2R,4R)-rel-, with the CAS registry number 67914-86-7, is also known as cis-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-ylmethyl methanesulphonate. It belongs to the product categories of Pharmaceutical Intermediates; Intermediatesofitraconazole; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS registry number is 267-749-5. This chemical's molecular formula is C₁₄H₁₅Cl₂N₃O₅S and molecular weight is 408.26. Its IUPAC name is called [(2S,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate. This chemical which is white-to-off-white powder can be used as an intermediate in the synthesis of itraconazole.

Physical properties of 1,3-Dioxolane-4-methanol,2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, 4-methanesulfonate,(2R,4R)-rel-: (1)ACD/LogP: 1.79; (2)ACD/LogD (pH 5.5): 1.79; (3)ACD/LogD (pH 7.4): 1.79; (4)ACD/BCF (pH 5.5): 13.38; (5)ACD/BCF (pH 7.4): 13.46; (6)ACD/KOC (pH 5.5): 222.37; (7)ACD/KOC (pH 7.4): 223.75; (8)#H bond acceptors: 8; (9)#Freely Rotating Bonds: 6; (10)Index of Refraction: 1.647; (11)Molar Refractivity: 92.95 cm³; (12)Molar Volume: 255.5 cm³; (13)Surface Tension: 58.8 dyne/cm; (14)Density: 1.59 g/cm³; (15)Flash Point: 326 °C; (16)Enthalpy of Vaporization: 91.31 kJ/mol; (17)Boiling Point: 615.5 °C at 760 mmHg; (18)Vapour Pressure: 4.42E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CS(=O)(=O)OCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
(2)Isomeric SMILES: CS(=O)(=O)OC[C@@H]1CO[C@@](O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
(3)InChI: InChI=1S/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-9-17-8-18-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3/t11-,14+/m0/s1
(4)InChIKey: QIMASXGTWQEFGS-SMDDNHRTSA-N