Back to Search
Molecule
Orphenadrine Citrate
CAS: 4682-36-4 · C24H31NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4682-36-4
- Molecular Formula
- C24H31NO8
- Molecular Mass
- 461.51 g/mol
Identifiers
CAS Registry Number
4682-36-4
SMILES
Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI Key
MMMNTDFSPSQXJP-UHFFFAOYSA-N
InChI
InChI=1S/C18H23NO.C6H8O7/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18H,13-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Names and Synonyms
- Orphenadrine Citrate Common Name
- Ethanamine, N,N-dimethyl-2-[(2-methylphenyl)phenylmethoxy]-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) Synonym
- Ethylamine, N,N-dimethyl-2-[(o-methyl-α-phenylbenzyl)oxy]-, citrate (1:1) Synonym
- Norflex (pharmaceutical) Synonym
- Orphenadrine citrate Synonym
- Plenactol Synonym
- Norflex Synonym
- X-Otag Synonym
- Banflex Synonym
- 2-Hydroxypropane-1,2,3-tricarboxylic acid; dimethyl([2-[(2-methylphenyl)(phenyl)methoxy]ethyl])amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 461.51 g/mol | CAS Common Chemistry |
| 461.51100000000025 g/mol | RDKit | |
| 461.511 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.O(CCN(C)C)C(C=1C=CC=CC1)C=2C=CC=CC2C | CAS Common Chemistry |
| InChI | InChI=1S/C18H23NO.C6H8O7/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18H,13-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=MMMNTDFSPSQXJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Orphenadrine citrate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 144.6 Ų | RDKit |
| 144.37 Ų | chempirical lib | |
| LogP | 2.4141199999999996 | RDKit |
| 2.4141 | RDKit | |
| Molar Refractivity | 121.06120000000011 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 461.20496695199984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
External Resources
Convert
Quick conversion
MW = 461.51 g/mol. Edit any field — others recompute live.
