(4R,5R)-2-chloro-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazasilolidine

• ChemBase ID: 143499
• Molecular Formular: C16H18ClNOSi
• Molecular Mass: 303.85872
• Monoisotopic Mass: 303.08461841
• SMILES: C[C@@H]1[C@H](O[Si](N1C)(c1ccccc1)Cl)c1ccccc1
• Canonical SMILES: C[C@@H]1[C@H](O[Si](N1C)(Cl)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H18ClNOSi/c1-13-16(14-9-5-3-6-10-14)19-20(17,18(13)2)15-11-7-4-8-12-15/h3-13,16H,1-2H3/t13-,16+,20?/m1/s1
• InChIKey: NSZWPVQENFHZEA-YDCKXFNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5R)-2-chloro-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazasilolidine
• IUPAC Traditional name: (4R,5R)-2-chloro-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazasilolidine
• Synonyms: (1R,2R)-Pseudoephedrine phenylchlorosilane; (4R,5R)-2-Chloro-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazasilolidine; (4R,5R)-2-Chloro-3,4-dimethyl-2,5-diphenyl-1-oxa-3-aza-2-silacyclopentane; (1R,2R)-伪麻黄碱苯基氯硅烷; (4R,5R)-2-氯-3,4-二甲基-2,5-二苯基-1,3,2-氧氮杂硅杂环戊烷; (4R,5R)-2-氯-3,4-二甲基-2,5-二苯基-1-氧杂-3-氮杂-2-硅杂环戊烷

Database IDs

• CAS Number: 1236123-69-5
• MDL Number: MFCD17015283
• PubChem SID: 162237718
• PubChem CID: 46910331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0712286
• LogD (pH = 7.4): 1.1367586
• Log P: 4.3441
• Molar Refractivity: 79.2835 cm^3
• Polarizability: 33.521835 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.151 g/mL at 25 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H18ClNOSi

DETAILS

Sigma Aldrich - 729647

Packaging
1 g in glass bottle
Legal Information
Patent pending. U.S. Patent Application No. 11/810,920
Application
Leighton’s Strained Silacycles: Powerful Enantioselective Allylation Reagents