1-[1-(2-benzylphenoxy)propan-2-yl]piperidine; phosphoperoxol

• ChemBase ID: 161193
• Molecular Formular: C21H28NO5P
• Molecular Mass: 405.424481
• Monoisotopic Mass: 405.17050963
• SMILES: C1CCCN(C1)C(COc1ccccc1Cc1ccccc1)C.P(=O)(=O)OO
• Canonical SMILES: CC(N1CCCCC1)COc1ccccc1Cc1ccccc1.OOP(=O)=O
• InChI: InChI=1S/C21H27NO.HO4P/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19;1-4-5(2)3/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;1H
• InChIKey: YKAVYZRJABXJGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine; phosphoperoxol
• IUPAC Traditional name: cofrel; phosphoperoxol
• Synonyms: 1-[1-Methyl-2-[2-(phenylmethyl)phenoxy]ethyl]piperidine Phosphate; 1-[1-Methyl-2-[(α-phenyl-o-tolyl)oxy]ethyl]piperidine Phosphate; 1-(2-Benzylphenoxy)-2-piperidinopropane Phosphate; 1-[2-(2-Benzylphenoxy)-1-methylethyl]piperidine Monophosphate; ASA 158-5; Blascorid; Pirexyl; Benproperine Phosphate

Database IDs

• CAS Number: 19428-14-9
• PubChem SID: 162255328
• PubChem CID: 71313658

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9669341
• LogD (pH = 7.4): 3.535496
• Log P: 5.192954
• Molar Refractivity: 96.8383 cm^3
• Polarizability: 37.963963 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 148-150°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B161500

An antitussive.

REFERENCES

• Yamatsu, et al.: Jpn. J. Pharmacol., 17, 538 (1967)
• Tellini, N., et al.: Boll. Chim. Farm., 109, 476 (1967)