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Molecule
Benproperine Phosphate
CAS: 19428-14-9 · C21H30NO5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19428-14-9
- Molecular Formula
- C21H30NO5P
- Molecular Mass
- 407.45 g/mol
Identifiers
CAS Registry Number
19428-14-9
SMILES
CC(COc1ccccc1Cc1ccccc1)N1CCCCC1.O=P(O)(O)O
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)
Names and Synonyms
- Benproperine Phosphate Common Name
- Piperidine, 1-[1-methyl-2-[2-(phenylmethyl)phenoxy]ethyl]-, phosphate (1:1) Synonym
- Piperidine, 1-[1-methyl-2-[(α-phenyl-o-tolyl)oxy]ethyl]-, phosphate (1:1) Synonym
- Pirexyl Synonym
- 1-(2-Benzylphenoxy)-2-piperidinopropane phosphate Synonym
- 1-[2-(2-Benzylphenoxy)-1-methylethyl]piperidine monophosphate Synonym
- ASA 158-5 Synonym
- Blascorid Synonym
- Benproperine phosphate Synonym
- 1-[2-(2-Benzylphenoxy)-1-methylethyl]piperidinium dihydrogen phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 407.45 g/mol | CAS Common Chemistry |
| 407.4470000000002 g/mol | RDKit | |
| 407.447 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)O.O(C=1C=CC=CC1CC=2C=CC=CC2)CC(N3CCCCC3)C | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=MCVUURBOSHQXMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-152 °C | CAS Common Chemistry |
| Name | Benproperine phosphate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.23 Ų | RDKit |
| LogP | 3.602000000000004 | RDKit |
| 3.602 | RDKit | |
| Molar Refractivity | 110.33390000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 407.1861596899999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 407.45 g/mol. Edit any field — others recompute live.
