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Molecule
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
Identifiers
CAS Registry Number
886-86-2
SMILES
CCOC(=O)c1cccc(N)c1.CS(=O)(=O)O
InChI Key
FQZJYWMRQDKBQN-UHFFFAOYSA-N
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)
Names and Synonyms
- Tricaine Methanesulfonate Common Name
- Ethyl 3-aminobenzoate methanesulfonate Synonym
- Benzoic acid, 3-amino-, ethyl ester, methanesulfonate (1:1) Synonym
- Benzoic acid, m-amino-, ethyl ester, methanesulfonate Synonym
- Benzoic acid, 3-amino-, ethyl ester, methanesulfonate Synonym
- MS 222 Synonym
- Metacaine Synonym
- Tricaine methanesulfonate Synonym
- Tricaine Synonym
- Ethyl m-aminobenzoate methanesulfonate Synonym
- Finquel Synonym
- Metacain Synonym
- TS 222 Synonym
- NSC 93790 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.30 g/mol | CAS Common Chemistry |
| 261.299 g/mol | RDKit | |
| 261.292 g/mol | chempirical lib | |
| 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 |
| 106.69 Ų | RDKit | |
| LogP | 0.9495 | RDKit |
| Molar Refractivity | 64.28350000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 261.06709358 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 |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 261.30 g/mol. Edit any field — others recompute live.
