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Andarine
CAS: 401900-40-1 | C19H18F3N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
401900-40-1
Molecular Formula:
C19H18F3N3O6
Molecular Mass:
441.36 g/mol
Names and Synonyms:
Andarine
Propanamide, 3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-, (2S)-
(2S)-3-[4-(Acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
N-[4-Nitro-3-(trifluoromethyl)phenyl]-(2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methylpropanamide
S 4
Andarine
SARM S-4
GTx 007
(2S)-3-(4-Acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
Identifiers:
SMILES:
CC(O)=Nc1ccc(OC[C@](C)(O)C(O)=Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChI:
InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
Key Properties
Melting Point
70-74 °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 | 441.36 g/mol | CAS Common Chemistry |
| 441.3620000000001 g/mol | RDKit | |
| 441.114769956 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(OCC(O)(C(=O)NC2=CC=C(C(=C2)C(F)(F)F)N(=O)=O)C)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YVXVTLGIDOACBJ-SFHVURJKSA-N | CAS Common Chemistry |
| Melting Point | 70-74 °C | CAS Common Chemistry |
| Name | Andarine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 137.78000000000003 Ų | RDKit |
| LogP | 4.639500000000003 | RDKit |
| Molar Refractivity | 105.78080000000003 | RDKit |
