((2S,4R)-2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methanol
Basic information
- CAS
67914-85-6- Standard SMILES
OC[C@H]1CO[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1- InChIKey
NKUOWQPBYUKRIM-GWCFXTLKSA-N- Molecular formula
- C13H13Cl2N3O3
- Average molar mass
- 330.16 g/mol
- Monoisotopic mass
- 329.0333967
Names & identifiers
- Preferred name
- ((2S,4R)-2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methanol
- IUPAC
- [(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
- English name
- cis-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol
- Molecular formula
- C13H13Cl2N3O3
- Molecular weight
- 330.17
Names & synonyms
Itraconazole Impurity 30((2S,4R)-2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methanolrel-((2R,4S)-2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methanol; (2R,4S)-rel-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanolSCHEMBL8471622DTXSID801036395DB-1979081,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, (2R,4S)-rel-rel-(2R,4S)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanolItracozoleImpurity13Itraconazole Impurity 35Itraconazole Impurity 14(and enantiomer)cis-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol
Show more names
CIS-2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YLMETHANOLCIS-2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOLE- 1-YLMETHYL)-1,3-DIOXOLANE-4-METHANOLCis-2-(2,4-Dichlorophenyl)-2-(1 H-1,2,4-Triazole-1-ylmethyl)-1,3-dioxalane-4-methanolrel-2α*-(1H-1,2,4-Triazole-1-ylmethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4α*-methanol
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 69.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 366
Physicochemical properties
- Melting point
- 126 · 126-129°C
- Boiling point
- 519.4 · 519.4±60.0 °C(Predicted)
- Density
- 1.52 g/cm3 · 1.52g/cm3 at 20℃
- vapor pressure
- 0 · 0-0Pa at 20-25℃
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 14.2 · 14.20±0.10(Predicted)
- color
- White to Off-White
- LogP
- 1.7 at · 1.7 at pH7
- REACH Registrations
- Inactive
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- REACH Registrations
- Inactive
Chemistry & industry
Applications
Usescis-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol is an Itraconazole(I937500) Intermediate. Itraconazole(I937500) is an orally active antimycotic structurally related to Ketoconazol.
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