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Articaine
CAS: 23964-58-1 | C13H20N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23964-58-1
Molecular Formula:
C13H20N2O3S
Molecular Mass:
284.38 g/mol
Names and Synonyms:
Articaine
2-Thiophenecarboxylic acid, 4-methyl-3-[[1-oxo-2-(propylamino)propyl]amino]-, methyl ester
2-Thiophenecarboxylic acid, 4-methyl-3-[2-(propylamino)propionamido]-, methyl ester
Carticaine
Articaine
Identifiers:
SMILES:
CCCNC(C)C(O)=Nc1c(C)csc1C(=O)OC
InChI:
InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16)
Key Properties
Boiling Point
162-167 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
175-176 °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 | 284.38 g/mol | CAS Common Chemistry |
| 284.381 g/mol | RDKit | |
| 284.1194635 g/mol | RDKit | |
| Boiling Point | 162-167 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1SC=C(C1NC(=O)C(NCCC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=QTGIAADRBBLJGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-176 °C | CAS Common Chemistry |
| Name | Articaine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.92 Ų | RDKit |
| LogP | 2.8192200000000014 | RDKit |
| Molar Refractivity | 77.87500000000006 | RDKit |
