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Molecule
Tolterodine Tartrate
CAS: 124937-52-6 · C26H37NO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 124937-52-6
- Molecular Formula
- C26H37NO7
- Molecular Mass
- 475.58 g/mol
Identifiers
CAS Registry Number
124937-52-6
SMILES
Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI Key
TWHNMSJGYKMTRB-KXYUELECSA-N
InChI
InChI=1S/C22H31NO.C4H6O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t20-;1-,2-/m11/s1
Names and Synonyms
- Tolterodine Tartrate Common Name
- Phenol, 2-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methyl-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) Synonym
- Phenol, 2-[3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methyl-, (R)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1) (salt) Synonym
- Phenol, 2-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methyl-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) (salt) Synonym
- Detrusitol Synonym
- Tolterodine tartrate Synonym
- PNU 200583E Synonym
- Detrol Synonym
- Tolterodinium (+)-(2R,3R)-hydrogen tartrate (1:1) Synonym
- (R)-Tolterodine L-tartrate Synonym
- (R)-(+)-N,N-Diisopropyl-3-(2-hydroxy-5-methylphenyl)-3-phenylpropylamine L-tartrate Synonym
- Tolterodine L-tartrate Synonym
- (R)-Tolterodine tartrate Synonym
- Tolterodine tartaric acid Synonym
- Terol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 475.58 g/mol | CAS Common Chemistry |
| 475.5820000000001 g/mol | RDKit | |
| 475.582 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.OC1=CC=C(C=C1C(C=2C=CC=CC2)CCN(C(C)C)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H31NO.C4H6O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t20-;1-,2-/m11/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TWHNMSJGYKMTRB-KXYUELECSA-N | CAS Common Chemistry |
| Melting Point | 216 °C | CAS Common Chemistry |
| Name | Tolterodine tartrate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 138.53 Ų | RDKit |
| 138.3 Ų | chempirical lib | |
| LogP | 3.2188200000000005 | RDKit |
| 3.2188 | RDKit | |
| Molar Refractivity | 130.0090000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 475.25700252399986 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 475.58 g/mol. Edit any field — others recompute live.
