[(1R,2R)-2-azaniumyl-1-phenylpropyl]diphenylphosphane; tetrafluoroboranuide

• ChemBase ID: 301721
• Molecular Formular: C21H23BF4NP
• Molecular Mass: 407.1923938
• Monoisotopic Mass: 407.15972965
• SMILES: F[B-](F)(F)F.c1(ccccc1)P([C@@H]([C@@H](C)[NH3+])c1ccccc1)c1ccccc1
• Canonical SMILES: F[B-](F)(F)F.C[C@H]([C@H](P(c1ccccc1)c1ccccc1)c1ccccc1)[NH3+]
• InChI: InChI=1S/C21H22NP.BF4/c1-17(22)21(18-11-5-2-6-12-18)23(19-13-7-3-8-14-19)20-15-9-4-10-16-20;2-1(3,4)5/h2-17,21H,22H2,1H3;/q;-1/p+1/t17-,21+;/m1./s1
• InChIKey: IPNHKPUKQQYGCL-JKSHRDEXSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2R)-2-azaniumyl-1-phenylpropyl]diphenylphosphane; tetrafluoroboranuide
• IUPAC Traditional name: [(1R,2R)-2-ammonio-1-phenylpropyl]diphenylphosphane tetrafluoroborate
• Synonyms: (1R,2R)-1-Diphenylphosphino-1-phenyl-2-propylammonium tetrafluoroborate

Database IDs

• MDL Number: MFCD17013999

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.5150652
• LogD (pH = 7.4): 2.3154292
• Log P: 4.9298
• Molar Refractivity: 109.8173 cm^3
• Polarizability: 39.324387 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 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+%