(3R,4R)-1-benzyl-3,4-bis(diphenylphosphanyl)pyrrolidine

• ChemBase ID: 135697
• Molecular Formular: C35H33NP2
• Molecular Mass: 529.590742
• Monoisotopic Mass: 529.20882332
• SMILES: c1ccc(cc1)CN1C[C@H]([C@@H](C1)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@H]([C@@H](C1)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H33NP2/c1-6-16-29(17-7-1)26-36-27-34(37(30-18-8-2-9-19-30)31-20-10-3-11-21-31)35(28-36)38(32-22-12-4-13-23-32)33-24-14-5-15-25-33/h1-25,34-35H,26-28H2/t34-,35-/m1/s1
• InChIKey: GYKMEKRMASHMIH-VSJLXWSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-benzyl-3,4-bis(diphenylphosphanyl)pyrrolidine
• IUPAC Traditional name: (3R,4R)-1-benzyl-3,4-bis(diphenylphosphanyl)pyrrolidine
• Synonyms: catASium® D(R); (+)-N-Benzyl-(3R,4R)-bis(diphenylphosphino)pyrrolidine; (3R,4R)-1-Benzyl-3,4-bis-diphenylphosphanyl-pyrrolidine; (3R,4R)-3,4-Bis(diphenylphosphino)-1-benzylpyrrolidine; (+)-(3R,4R)-3,4-双(二苯基膦)-1-苄基吡咯烷; (3R,4R)-1-苄基-3,4-双(二苯基膦)吡咯烷; (+)-N-苄基-(3R,4R)-双(二苯基膦)吡咯烷

Database IDs

• CAS Number: 99135-95-2
• MDL Number: MFCD01073878
• Beilstein Number: 3636084
• PubChem SID: 162229970
• PubChem CID: 10985824

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4445987
• LogD (pH = 7.4): 4.709246
• Log P: 8.2619
• Molar Refractivity: 161.8907 cm^3
• Polarizability: 64.31558 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97% (HPLC); ≥98% (31P-NMR); 98%
• Optical Purity: ee: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C35H33NP2

DETAILS

Sigma Aldrich - 672653

General description
sold in collaboration with Solvias AG
Packaging
500 mg in glass bottle
Legal Information
catASium is a registered trademark of Evonik Degussa GmbH

Sigma Aldrich - 779237

Legal Information
catASium is a registered trademark of Evonik Degussa GmbH