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Camostat Mesylate
CAS: 59721-29-8 | C21H26N4O8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59721-29-8
Molecular Formula:
C21H26N4O8S
Molecular Mass:
494.53 g/mol
Names and Synonyms:
Camostat Mesylate
Benzeneacetic acid, 4-[[4-[(aminoiminomethyl)amino]benzoyl]oxy]-, 2-(dimethylamino)-2-oxoethyl ester, methanesulfonate (1:1)
Benzeneacetic acid, 4-[[4-[(aminoiminomethyl)amino]benzoyl]oxy]-, 2-(dimethylamino)-2-oxoethyl ester, monomethanesulfonate
FOY 305
Camostat mesylate
FOY-S 980
Foipan
Camostat monomethanesulfonate
Identifiers:
SMILES:
CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.CS(=O)(=O)O
InChI:
InChI=1S/C20H22N4O5.CH4O3S/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22;1-5(2,3)4/h3-10H,11-12H2,1-2H3,(H4,21,22,23);1H3,(H,2,3,4)
Key Properties
Melting Point
150-155 °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 | 494.53 g/mol | CAS Common Chemistry |
| 494.5260000000001 g/mol | RDKit | |
| 494.147134792 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)CC(=O)OCC(=O)N(C)C)C2=CC=C(C=C2)NC(=N)N.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N4O5.CH4O3S/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22;1-5(2,3)4/h3-10H,11-12H2,1-2H3,(H4,21,22,23);1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=FSEKIHNIDBATFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-155 °C | CAS Common Chemistry |
| Name | Camostat mesylate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 189.17999999999998 Ų | RDKit |
| LogP | 0.8890700000000005 | RDKit |
| Molar Refractivity | 124.20890000000004 | RDKit |
