Back to Search
Tricaine Methanesulfonate
CAS: 886-86-2 | C10H15NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
886-86-2
Molecular Formula:
C10H15NO5S
Molecular Mass:
261.30 g/mol
Names and Synonyms:
Tricaine Methanesulfonate
Benzoic acid, 3-amino-, ethyl ester, methanesulfonate (1:1)
Benzoic acid, m-amino-, ethyl ester, methanesulfonate
Benzoic acid, 3-amino-, ethyl ester, methanesulfonate
MS 222
Metacaine
Tricaine methanesulfonate
Tricaine
Ethyl m-aminobenzoate methanesulfonate
Finquel
Metacain
TS 222
NSC 93790
Ethyl 3-aminobenzoate methanesulfonate
Identifiers:
SMILES:
CCOC(=O)c1cccc(N)c1.CS(=O)(=O)O
InChI:
InChI=1S/C9H11NO2.CH4O3S/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-5(2,3)4/h3-6H,2,10H2,1H3;1H3,(H,2,3,4)
Key Properties
Melting Point
149.5 °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 | 261.30 g/mol | CAS Common Chemistry |
| 261.299 g/mol | RDKit | |
| 261.06709358 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1C=CC=C(N)C1.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2.CH4O3S/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-5(2,3)4/h3-6H,2,10H2,1H3;1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=FQZJYWMRQDKBQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149.5 °C | CAS Common Chemistry |
| Name | Tricaine methanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.69000000000001 Ų | RDKit |
| LogP | 0.9495 | RDKit |
| Molar Refractivity | 64.28350000000003 | RDKit |
