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Butorphanol Tartrate
CAS: 58786-99-5 | C25H35NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58786-99-5
Molecular Formula:
C25H35NO8
Molecular Mass:
477.55 g/mol
Names and Synonyms:
Butorphanol Tartrate
Morphinan-3,14-diol, 17-(cyclobutylmethyl)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1)
Morphinan-3,14-diol, 17-(cyclobutylmethyl)-, [S-(R*,R*)]-2,3-dihydroxybutanedioate (1:1) (salt)
Morphinan-3,14-diol, 17-(cyclobutylmethyl)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1) (salt)
Butorphanol tartrate
Stadol
l-Butorphanol tartrate
NIH 10275
Moradol
Levo-BC 2627 tartrate
Torate
Torbugesic
Butorphic
Identifiers:
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:
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
Key Properties
Melting Point
217-219 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 477.55 g/mol | CAS Common Chemistry |
| 477.5540000000005 g/mol | RDKit | |
| 477.23626708 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 |
| LogP | 1.2429999999999992 | RDKit |
| Molar Refractivity | 121.51080000000007 | RDKit |
