cis-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol
Basic information
- CAS
67914-85-6- Standard SMILES
OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1- InChIKey
NKUOWQPBYUKRIM-ZWNOBZJWSA-N- Molecular formula
- C13H13Cl2N3O3
- Average molar mass
- 330.16 g/mol
- Monoisotopic mass
- 329.0333967
Names & identifiers
- Preferred name
- cis-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol
- IUPAC
- [(2S,4R)-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
67914-85-6cis-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanolEINECS 267-747-4RefChem:334215267-747-4[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol((2S,4R)-2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methanol172587-60-9Itraconazole Impurity 30NKUOWQPBYUKRIM-ZWNOBZJWSA-N((2R,4S)-2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methanol/((2S,4R)-2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methanolSCHEMBL8474047
Show more names
ItracozoleImpurity13Itraconazole Impurity 35Itraconazole Impurity 14(and enantiomer)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.
GHS classification
GHS ClassificationNot Classified
Hazard information
Regulatory InformationREACH registered substance: cis-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol (EC: 267-747-4)
Hazard Classes and CategoriesNot Classified
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.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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