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Molecule
Nafamostat Mesylate
CAS: 82956-11-4 · C20H21N5O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82956-11-4
- Molecular Formula
- C20H21N5O5S
- Molecular Mass
- 443.49 g/mol
Identifiers
CAS Registry Number
82956-11-4
SMILES
CS(=O)(=O)O.N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1
InChI Key
ZESSXQLDESEKGC-UHFFFAOYSA-N
InChI
InChI=1S/C19H17N5O2.CH4O3S/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23;1-5(2,3)4/h1-10H,(H3,20,21)(H4,22,23,24);1H3,(H,2,3,4)
Names and Synonyms
- Nafamostat Mesylate Synonym
- Benzoic acid, 4-[(aminoiminomethyl)amino]-, 6-(aminoiminomethyl)-2-naphthalenyl ester, methanesulfonate (1:2) Synonym
- Benzoic acid, 4-[(aminoiminomethyl)amino]-, 6-(aminoiminomethyl)-2-naphthalenyl ester, dimethanesulfonate Synonym
- FUT 175 Synonym
- Nafamostat mesylate Synonym
- Nafamostat mesilate Synonym
- 6-Amidino-2-naphthyl p-guanidinobenzoate Synonym
- Futhan Synonym
- Nafamostat dimethanesulfonate Synonym
- Nafamastat mesylate Synonym
- Coahibitor Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 443.49 g/mol | CAS Common Chemistry |
| 443.4850000000001 g/mol | RDKit | |
| 443.485 g/mol | RDKit | |
| 443.478 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC=1C=CC2=CC(=CC=C2C1)C(=N)N)C3=CC=C(C=C3)NC(=N)N.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H17N5O2.CH4O3S/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23;1-5(2,3)4/h1-10H,(H3,20,21)(H4,22,23,24);1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=ZESSXQLDESEKGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217-220 °C | CAS Common Chemistry |
| Name | Nafamostat mesylate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 192.44 Ų | RDKit |
| 200.74 Ų | chempirical lib | |
| LogP | 2.1524400000000004 | RDKit |
| 2.1524 | RDKit | |
| Molar Refractivity | 119.37400000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 443.12633977200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 443.49 g/mol. Edit any field — others recompute live.
