[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

• ChemBase ID: 167136
• Molecular Formular: C14H15Cl2N3O5S
• Molecular Mass: 408.257
• Monoisotopic Mass: 407.01094696
• SMILES: [C@H]1(O[C@@](OC1)(Cn1ncnc1)c1c(cc(cc1)Cl)Cl)COS(=O)(=O)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)[C@]1(OC[C@@H](O1)COS(=O)(=O)C)Cn1cncn1
• 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+/m1/s1
• InChIKey: QIMASXGTWQEFGS-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
• IUPAC Traditional name: [(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
• Synonyms: (2R,4R)-rel-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol Methanesulfonate; cis-[2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl-methyl)-1,3-dioxolan-4-yl]methyl Methanesulfonate

Database IDs

• CAS Number: 67914-86-7
• PubChem SID: 162261269
• PubChem CID: 1900032

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2474673
• LogD (pH = 7.4): 2.2476842
• Log P: 2.247687
• Molar Refractivity: 102.0359 cm^3
• Polarizability: 36.374825 Å^3
• Polar Surface Area: 92.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White-to-Off-White Solid
• Melting Point: 99-101°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D435745

An intermediate in the synthesis of Itraconazole.