(3aS,7aS)-1,3-bis[(4-bromophenyl)methyl]-2-(but-2-en-1-yl)-2-chloro-octahydro-1H-1,3,2-benzodiazasilole bis(trifluoromethanesulfonyloxy)scandio trifluoromethanesulfonate

• ChemBase ID: 144253
• Molecular Formular: C27H29Br2ClF9N2O9S3ScSi
• Molecular Mass: 1061.0101988
• Monoisotopic Mass: 1057.82751261
• SMILES: C/C=C/C[Si]1(N([C@H]2CCCC[C@@H]2N1Cc1ccc(cc1)Br)Cc1ccc(cc1)Br)Cl.C(F)(F)(F)S(=O)(=O)O[Sc](OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)O[Sc](OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)(F)F.C/C=C/C[Si]1(Cl)N(Cc2ccc(cc2)Br)[C@@H]2[C@@H](N1Cc1ccc(cc1)Br)CCCC2
• InChI: InChI=1S/C24H29Br2ClN2Si.3CHF3O3S.Sc/c1-2-3-16-30(27)28(17-19-8-12-21(25)13-9-19)23-6-4-5-7-24(23)29(30)18-20-10-14-22(26)15-11-20;3*2-1(3,4)8(5,6)7;/h2-3,8-15,23-24H,4-7,16-18H2,1H3;3*(H,5,6,7);/q;;;;+3/p-3/t23-,24-;;;;/m0..../s1
• InChIKey: PRMHXJZNOJQQCI-KUYBMFOZSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aS)-1,3-bis[(4-bromophenyl)methyl]-2-(but-2-en-1-yl)-2-chloro-octahydro-1H-1,3,2-benzodiazasilole bis(trifluoromethanesulfonyloxy)scandio trifluoromethanesulfonate
• IUPAC Traditional name: (3aS,7aS)-1,3-bis[(4-bromophenyl)methyl]-2-(but-2-en-1-yl)-2-chloro-hexahydro-1,3,2-benzodiazasilole bis(trifluoromethanesulfonyloxy)scandio trifluoromethanesulfonate
• Synonyms: (25:1)-(3aS,7aS)-1,3-Bis(4-bromobenzyl)-2-((Z)-but-2-enyl)-2-chlorooctahydro-1H-benzo[d][1,3,2]diazasilole:scandium(III) triflate; (S,S)-cis EZ-CrotylMix™; (25:1)-(3aS,7aS)-1,3-Bis(4-bromobenzyl)-2-((E)-but-2-enyl)-2-chlorooctahydro-1H-benzo[d][1,3,2]diazasilole:scandium(III) triflate; (S,S)-trans EZ-CrotylMix™

Database IDs

• PubChem SID: 162238469
• PubChem CID: 71311058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.982709
• LogD (pH = 7.4): 6.864633
• Log P: 7.5474
• Molar Refractivity: 132.7936 cm^3
• Polarizability: 53.56602 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 95-98 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C27H29Br2ClF9N2O9S3ScSi

DETAILS

Sigma Aldrich - 737666

Packaging
1, 5 g in glass bottle
Application
EZ-CrotylMix: A Comprehensive Solution to the Enantioselective Crotylation of Aldehydes
Legal Information
EZ-CrotylMix is a trademark of Columbia University

Sigma Aldrich - 737682

Packaging
1, 5 g in glass bottle
Application
EZ-CrotylMix: A Comprehensive Solution to the Enantioselective Crotylation of Aldehydes
Legal Information
EZ-CrotylMix is a trademark of Columbia University