(2R)-2-[(diphenylphosphanyl)methyl]pyrrolidine

• ChemBase ID: 301553
• Molecular Formular: C17H20NP
• Molecular Mass: 269.321161
• Monoisotopic Mass: 269.13333628
• SMILES: c1ccc(cc1)P(C[C@H]1CCCN1)c1ccccc1
• Canonical SMILES: C1CN[C@H](C1)CP(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H20NP/c1-3-9-16(10-4-1)19(14-15-8-7-13-18-15)17-11-5-2-6-12-17/h1-6,9-12,15,18H,7-8,13-14H2/t15-/m1/s1
• InChIKey: IWRBGJKCDORZHK-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(diphenylphosphanyl)methyl]pyrrolidine
• IUPAC Traditional name: (2R)-2-[(diphenylphosphanyl)methyl]pyrrolidine
• Synonyms: (R)-(+)-2-(Diphenylphosphinomethyl)pyrrolidine

Database IDs

• CAS Number: 428514-91-4
• MDL Number: MFCD17013985

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.09461735
• LogD (pH = 7.4): 0.105656356
• Log P: 3.5092
• Molar Refractivity: 81.8365 cm^3
• Polarizability: 32.71436 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: +24 (c=0.5 in ethanol)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97+%