Itraconazole-d5 (major) - ≥98 atom% D(deuterated forms d0-d5),≥97% , CAS No.1217510-38-7

CAS: 1217510-38-7 Cat. No.: I343299 Molecular Weight: 710.66 EC Number: 977-680-9

GRADE & PURITY ≥98 atom% D(deuterated forms d0-d5),≥97%

Synonyms

HY-17514S | Itraconazole-d5 (major) | 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3,4,4,4-pentadeuteriobutan-2-yl)-1,2,4-triazol-3-one | 1217510-38-7 | Itraconazole-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Itraconazole-d5 is an isotopically labeled, orally active antimycotic structurally related to Ketoconazole .

Specifications

Synonyms

HY-17514S | Itraconazole-d5 (major) | 4-[4-[4-[4-[[(2R, 4S)-2-(2, 4-dichlorophenyl)-2-(1, 2, 4-triazol-1-ylmethyl)-1, 3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3, 3, 4, 4, 4-pentadeuteriobutan-2-yl)-1, 2, 4-triazol-3-one | 1217510-38-7 | Itraconazole-

Specifications & Purity

≥98 atom% D(deuterated forms d0-d5), ≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98 atom% D(deuterated forms d0-d5), ≥97%

Names and Identifiers

• Canonical Smiles: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
• IUPAC Name: 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3,4,4,4-pentadeuteriobutan-2-yl)-1,2,4-triazol-3-one
• InChIKey: VHVPQPYKVGDNFY-VXTATNQMSA-N
• INCHI: 1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1/i1D3,3D2
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])C(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
• Alternate CAS: 84625-61-6（Unlabelled）
• Molecular Weight: 710.66
• Reaxy-Rn: 4290027
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4290027&ln=

Chemical and Physical Properties

• Solubility: Soluble in Acetone, Chloroform, Dichloromethane and Ethyl Acetate
• Melt Point(°C): 164-166° C