Determine the necessary mass, volume, or concentration for preparing a solution.
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≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Itraconazole-d 3 is the deuterium labeled Itraconazole .
Form:Solid
| 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 | 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one |
| InChIKey | VHVPQPYKVGDNFY-UHFFFAOYSA-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 |
| Isomeric 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 |
| Molecular Weight | 708.65 |
| Reaxy-Rn | 4290027 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4290027&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazinanes |
| Subclass | Piperazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpiperazines |
| Alternative Parents | N-arylpiperazines Phenyl-1,2,4-triazoles Aminophenyl ethers Phenoxy compounds Aniline and substituted anilines Dichlorobenzenes Dialkylarylamines Alkyl aryl ethers Ketals Aryl chlorides 1,3-dioxolanes Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpiperazine - N-arylpiperazine - Phenyltriazole - Phenyl-1,2,4-triazole - Aminophenyl ether - Phenol ether - Phenoxy compound - Tertiary aliphatic/aromatic amine - 1,3-dichlorobenzene - Dialkylarylamine - Aniline or substituted anilines - Halobenzene - Alkyl aryl ether - Ketal - Chlorobenzene - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Azole - 1,2,4-triazole - Triazole - Meta-dioxolane - Heteroaromatic compound - Tertiary amine - Ether - Azacycle - Oxacycle - Acetal - Organochloride - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. |
| External Descriptors | Not available |
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| Molecular Weight | 705.600 g/mol |
|---|---|
| XLogP3 | 5.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 11 |
| Exact Mass | 704.239 Da |
| Monoisotopic Mass | 704.239 Da |
| Topological Polar Surface Area | 101.000 Ų |
| Heavy Atom Count | 49 |
| Formal Charge | 0 |
| Complexity | 1120.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |