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Molecule
Butorphanol Tartrate
CAS: 58786-99-5 · C25H35NO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58786-99-5
- Molecular Formula
- C25H35NO8
- Molecular Mass
- 477.55 g/mol
Identifiers
CAS Registry Number
58786-99-5
SMILES
O=C(O)[C@@H](O)[C@H](O)C(=O)O.Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChI Key
GMTYREVWZXJPLF-AFHUBHILSA-N
InChI
InChI=1S/C21H29NO2.C4H6O6/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;5-1(3(7)8)2(6)4(9)10/h6-7,13,15,19,23-24H,1-5,8-12,14H2;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-;1-,2-/m10/s1
Names and Synonyms
- Butorphanol Tartrate Common Name
- Morphinan-3,14-diol, 17-(cyclobutylmethyl)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1) Synonym
- Morphinan-3,14-diol, 17-(cyclobutylmethyl)-, [S-(R*,R*)]-2,3-dihydroxybutanedioate (1:1) (salt) Synonym
- Morphinan-3,14-diol, 17-(cyclobutylmethyl)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1) (salt) Synonym
- Butorphanol tartrate Synonym
- Stadol Synonym
- l-Butorphanol tartrate Synonym
- NIH 10275 Synonym
- Moradol Synonym
- Levo-BC 2627 tartrate Synonym
- Torate Synonym
- Torbugesic Synonym
- Butorphic Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 477.55 g/mol | CAS Common Chemistry |
| 477.5540000000005 g/mol | RDKit | |
| 477.554 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.OC1=CC=C2C(=C1)C34CCN(CC5CCC5)C(C2)C4(O)CCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H29NO2.C4H6O6/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;5-1(3(7)8)2(6)4(9)10/h6-7,13,15,19,23-24H,1-5,8-12,14H2;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-;1-,2-/m10/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GMTYREVWZXJPLF-AFHUBHILSA-N | CAS Common Chemistry |
| Melting Point | 217-219 °C | CAS Common Chemistry |
| Name | Butorphanol tartrate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 158.76000000000002 Ų | RDKit |
| 158.76 Ų | RDKit | |
| 158.53 Ų | chempirical lib | |
| LogP | 1.2429999999999992 | RDKit |
| 1.243 | RDKit | |
| Molar Refractivity | 121.51080000000007 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.68 | RDKit |
| Exact Mass | 477.23626708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 477.55 g/mol. Edit any field — others recompute live.
