(1S)-8-(diphenylphosphanyl)-1,2,3,4-tetrahydronaphthalen-1-aminium; tetrafluoroboranuide

• ChemBase ID: 301325
• Molecular Formular: C22H23BF4NP
• Molecular Mass: 419.2030938
• Monoisotopic Mass: 419.15972965
• SMILES: F[B-](F)(F)F.c1(ccccc1)P(c1cccc2CCC[C@@H](c12)[NH3+])c1ccccc1
• Canonical SMILES: F[B-](F)(F)F.[NH3+][C@H]1CCCc2c1c(ccc2)P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22NP.BF4/c23-20-15-7-9-17-10-8-16-21(22(17)20)24(18-11-3-1-4-12-18)19-13-5-2-6-14-19;2-1(3,4)5/h1-6,8,10-14,16,20H,7,9,15,23H2;/q;-1/p+1/t20-;/m0./s1
• InChIKey: YDTGSIVROZTYNA-BDQAORGHSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-8-(diphenylphosphanyl)-1,2,3,4-tetrahydronaphthalen-1-aminium; tetrafluoroboranuide
• IUPAC Traditional name: (1S)-8-(diphenylphosphanyl)-1,2,3,4-tetrahydronaphthalen-1-aminium tetrafluoroborate
• Synonyms: (S)-8-Diphenylphosphino-1,2,3,4-tetrahydro-1-naphthylammonium tetrafluoroborate

Database IDs

• MDL Number: MFCD17014011

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.7778989
• LogD (pH = 7.4): 3.161592
• Log P: 5.0687
• Molar Refractivity: 113.5709 cm^3
• Polarizability: 40.328907 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

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+%