Bitertanol, (R,S)-(+-)-
Basic information
- CAS
70585-36-3- Standard SMILES
CC(C)(C)[C@@H](O)[C@H](Oc1ccc(-c2ccccc2)cc1)n1cncn1- InChIKey
VGPIBGGRCVEHQZ-OALUTQOASA-N- Molecular formula
- C20H23N3O2
- Average molar mass
- 337.4 g/mol
- Monoisotopic mass
- 337.17902698
Overview
(1S,2R)-bitertanol is a 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol that is the (1S,2R)-diastereomer of bitertanol. It is an enantiomer of a (1R,2S)-bitertanol.
Names & identifiers
- Preferred name
- Bitertanol, (R,S)-(+-)-
- IUPAC
- (1S,2R)-3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
- English name
- 1H-1,2,4-Triazole-1-ethanol, .beta.-(1,1-biphenyl-4-yloxy)-.alpha.-(1,1-dimethylethyl)-, (.alpha.R,.beta.S)-rel-
- Molecular formula
- C20H23N3O2
- Molecular weight
- 337.42
Names & synonyms
E17H8D2V0L1H-1,2,4-Triazole-1-ethanol, beta-((1,1'-biphenyl)-4-yloxy)-alpha-(1,1-dimethylethyl)-, (alphaR,betaS)-rel-1H-1,2,4-TRIAZOLE-1-ETHANOL, .BETA.-((1,1'-BIPHENYL)-4-YLOXY)-.ALPHA.-(1,1-DIMETHYLETHYL)-, (.ALPHA.R,.BETA.S)-REL-1H-1,2,4-Triazole-1-ethanol, .beta.-([1,1'-biphenyl]-4-yloxy)-.alpha.-(1,1-dimethylethyl)-, (.alpha.R,.beta.S)-rel-RefChem:569583Bitertanol, (R,S)-(+-)-Bitertanol, (R,S)-(+/-)-70585-36-398169-49-4(R,S)-(+/-)-bitertanol1H-1,2,4-Triazole-1-ethanol, beta-((1,1'-biphenyl)-4-yloxy)-alpha-(1,1-dimethylethyl)-, (S-(R*,S*))-(1S,2R)-1-([1,1'-Biphenyl]-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
Show more names
1H-1,2,4-Triazole-1-ethanol, β-([1,1'-biphenyl]-4-yloxy)-α-(1,1-dimethylethyl)-, (αR,βS)-rel-1H-1,2,4-Triazole-1-ethanol, .beta.-(1,1-biphenyl-4-yloxy)-.alpha.-(1,1-dimethylethyl)-, (.alpha.R,.beta.S)-rel-
UNII-E17H8D2V0L(1S,2R)-3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol(1S,2R)-bitertanolCHEBI:83857DTXSID80243493DTXSID701031930Q27157288(1S,2R)-1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 60.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 398
Physicochemical properties
- Melting point
- 138.6 °C · 138.6 °C
- Boiling point
- 541.4 · 541.4±60.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- pka
- 13.4 · 13.40±0.20(Predicted)
- Henry's Law Constant
- 3.1 · 3.1×106 mol/(m3Pa) at 25℃, Mackay et al. (2006)
- FDA UNII
- 17 H8D2V0L · E17H8D2V0L
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationBitertanol: HSNO Approval: HSR003369 Approved with controls
Chemistry & industry
Additional notes
DefinitionChEBI: (1S,2R)-bitertanol is a 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol that is the (1S,2R)-diastereomer of bitertanol. It is an enantiomer of a (1R,2S)-bitertanol.
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