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Morphinan, 3,17-Dimethyl-, (9Α,13Α,14Α)-, Phosphate (1:1)
CAS: 36304-84-4 | C18H28NO4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36304-84-4
Molecular Formula:
C18H28NO4P
Molecular Mass:
353.40 g/mol
Names and Synonyms:
Morphinan, 3,17-Dimethyl-, (9Α,13Α,14Α)-, Phosphate (1:1)
Morphinan, 3,17-dimethyl-, (9α,13α,14α)-, phosphate (1:1)
AT 17
Dimemorfan phosphate
Astomin
Identifiers:
SMILES:
Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.O=P(O)(O)O
InChI:
InChI=1S/C18H25N.H3O4P/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2;1-5(2,3)4/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3;(H3,1,2,3,4)/t15-,17+,18+;/m1./s1
Key Properties
Melting Point
267-269 °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 | 353.40 g/mol | CAS Common Chemistry |
| 353.39899999999994 g/mol | RDKit | |
| 353.1755950059999 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)O.C=1C=C2C(=CC1C)C34CCN(C)C(C2)C4CCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H25N.H3O4P/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2;1-5(2,3)4/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3;(H3,1,2,3,4)/t15-,17+,18+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ODJHDWLIOUGPPA-URVXVIKDSA-N | CAS Common Chemistry |
| Melting Point | 267-269 °C | CAS Common Chemistry |
| Name | Morphinan, 3,17-dimethyl-, (9α,13α,14α)-, phosphate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.00000000000001 Ų | RDKit |
| LogP | 2.7546200000000014 | RDKit |
| Molar Refractivity | 93.81690000000005 | RDKit |
