Benproperine phosphateProduct ingredient for Benproperine
- Name
- Benproperine phosphate
- Drug Entry
- Benproperine
- Accession Number
- DBSALT002958
- Structure
Structure for Benproperine phosphate (DBSALT002958)
- Synonyms
- Benproperine phosphate / Benproperine trihydrogen phosphate / Pirexyl phosphate
- External IDs
- ASA 158-5
- UNII
- S831Z48C5W
- CAS Number
- 3563-76-6
- Weight
- Average: 407.447
Monoisotopic: 407.186160068 - Chemical Formula
- C21H30NO5P
- InChI Key
- MCVUURBOSHQXMK-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H27NO.H3O4P/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;1-5(2,3)4/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;(H3,1,2,3,4)
- IUPAC Name
- 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine; phosphoric acid
- SMILES
- OP(O)(O)=O.CC(COC1=CC=CC=C1CC1=CC=CC=C1)N1CCCCC1
- External Links
- ChemSpider
- 146798
- Predicted Properties
Property Value Source Water Solubility 0.00143 mg/mL ALOGPS logP 4.9 ALOGPS logP 5.19 Chemaxon logS -5.3 ALOGPS pKa (Strongest Basic) 9.05 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 12.47 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 96.84 m3·mol-1 Chemaxon Polarizability 36.75 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon