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Nafamostat
CAS: 81525-10-2 | C19H17N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81525-10-2
Molecular Formula:
C19H17N5O2
Molecular Mass:
347.38 g/mol
Names and Synonyms:
Nafamostat
Benzoic acid, 4-[(aminoiminomethyl)amino]-, 6-(aminoiminomethyl)-2-naphthalenyl ester
6-Amidino-2-naphthyl 4-guanidinobenzoate
Nafamostat
Nafamstat
Identifiers:
SMILES:
N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1
InChI:
InChI=1S/C19H17N5O2/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/h1-10H,(H3,20,21)(H4,22,23,24)
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 | 347.38 g/mol | CAS Common Chemistry |
| 347.37800000000004 g/mol | RDKit | |
| 347.13822478400004 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC2=CC(=CC=C2C1)C(=N)N)C3=CC=C(C=C3)NC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C19H17N5O2/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/h1-10H,(H3,20,21)(H4,22,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=MQQNFDZXWVTQEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nafamostat | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 138.07000000000002 Ų | RDKit |
| LogP | 2.648440000000001 | RDKit |
| Molar Refractivity | 101.9014 | RDKit |
