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Gabexate Mesilate
CAS: 56974-61-9 | C17H27N3O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56974-61-9
Molecular Formula:
C17H27N3O7S
Molecular Mass:
417.48 g/mol
Names and Synonyms:
Gabexate Mesilate
Benzoic acid, 4-[[6-[(aminoiminomethyl)amino]-1-oxohexyl]oxy]-, ethyl ester, methanesulfonate (1:1)
Benzoic acid, 4-[[6-[(aminoiminomethyl)amino]-1-oxohexyl]oxy]-, ethyl ester, monomethanesulfonate
FOY
Gabexate mesilate
Gabexate mesylate
FOY-S 983
Mesyl gabexate
FOY 007
Megacert
Gabexate monomethanesulfonate
Arodate
Reminaron
Identifiers:
SMILES:
CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1.CS(=O)(=O)O
InChI:
InChI=1S/C16H23N3O4.CH4O3S/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18;1-5(2,3)4/h7-10H,2-6,11H2,1H3,(H4,17,18,19);1H3,(H,2,3,4)
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 | 417.48 g/mol | CAS Common Chemistry |
| 417.48400000000004 g/mol | RDKit | |
| 417.156971204 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(OC(=O)CCCCCNC(=N)N)C=C1.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H23N3O4.CH4O3S/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18;1-5(2,3)4/h7-10H,2-6,11H2,1H3,(H4,17,18,19);1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=DNTNDFLIKUKKOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Gabexate mesilate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 168.86999999999998 Ų | RDKit |
| LogP | 1.3161700000000012 | RDKit |
| Molar Refractivity | 103.89090000000006 | RDKit |
