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

• ChemBase ID: 143623
• Molecular Formular: C24H29Br2ClN2Si
• Molecular Mass: 568.84696
• Monoisotopic Mass: 566.01552715
• SMILES: C/C=C/C[Si]1(N([C@H]2CCCC[C@@H]2N1Cc1ccc(cc1)Br)Cc1ccc(cc1)Br)Cl
• Canonical SMILES: C/C=C/C[Si]1(Cl)N(Cc2ccc(cc2)Br)[C@@H]2[C@@H](N1Cc1ccc(cc1)Br)CCCC2
• InChI: InChI=1S/C24H29Br2ClN2Si/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/h2-3,8-15,23-24H,4-7,16-18H2,1H3/t23-,24-/m0/s1
• InChIKey: ZRWSDIWSVXXBNG-ZEQRLZLVSA-N

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
• IUPAC Traditional name: (3aS,7aS)-1,3-bis[(4-bromophenyl)methyl]-2-(but-2-en-1-yl)-2-chloro-hexahydro-1,3,2-benzodiazasilole
• Synonyms: (3aS,7aS)-1,3-Bis[(4-bromophenyl)methyl]-2-(2Z)-2-buten-1-yl-2-chlorooctahydro-1H-1,3,2-benzodiazasilole; (S,S)-1,3-Bis-(4-bromobenzyl)-2-chlorooctahydro-2-(2Z)-crotyl-1H-1,3,2-benzodiazasilole; (3aS,7aS)-1,3-Bis[(4-bromophenyl)methyl]-2-(2E)-2-buten-1-yl-2-chlorooctahydro-1H-1,3,2-benzodiazasilole; (S,S)-1,3-Bis(4-bromobenzyl)-2-chlorooctahydro-2-(2E)-crotyl-1H-1,3,2-benzodiazasilole

Database IDs

• CAS Number: 1072220-37-1
• MDL Number: MFCD17677360; MFCD18632567
• PubChem SID: 162237841
• PubChem CID: 25053096

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: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 64-77 °C; 92-96 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 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

• Purity: 97%
• Empirical Formula (Hill Notation): C24H29Br2ClN2Si

DETAILS

Sigma Aldrich - 733083

Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 733075

Packaging
1 g in glass bottle