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Molecule
Hydroxytetracaine
CAS: 490-98-2 · C15H24N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 490-98-2
- Molecular Formula
- C15H24N2O3
- Molecular Mass
- 280.37 g/mol
Identifiers
CAS Registry Number
490-98-2
SMILES
CCCCNc1ccc(C(=O)OCCN(C)C)c(O)c1
InChI Key
DHCUQNSUUYMFGX-UHFFFAOYSA-N
InChI
InChI=1S/C15H24N2O3/c1-4-5-8-16-12-6-7-13(14(18)11-12)15(19)20-10-9-17(2)3/h6-7,11,16,18H,4-5,8-10H2,1-3H3
Names and Synonyms
- Hydroxytetracaine Synonym
- Benzoic acid, 4-(butylamino)-2-hydroxy-, 2-(dimethylamino)ethyl ester Synonym
- Salicylic acid, 4-(butylamino)-, 2-(dimethylamino)ethyl ester Synonym
- 2-Dimethylaminoethyl 4-butylaminosalicylate Synonym
- Hydroxytetracaine Synonym
- Salicaine (anesthetic) Synonym
- Salicaine Synonym
- Salicain Synonym
- Oxypantocain Synonym
- Rhenocain Synonym
- Hydroxamethocaine Synonym
- 2-(Dimethylamino)ethyl 4-(butylamino)-2-hydroxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.37 g/mol | CAS Common Chemistry |
| 280.36799999999994 g/mol | RDKit | |
| 280.368 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCN(C)C)C1=CC=C(C=C1O)NCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H24N2O3/c1-4-5-8-16-12-6-7-13(14(18)11-12)15(19)20-10-9-17(2)3/h6-7,11,16,18H,4-5,8-10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DHCUQNSUUYMFGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Hydroxytetracaine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.8 Ų | RDKit |
| 61.57 Ų | chempirical lib | |
| LogP | 2.3226000000000004 | RDKit |
| 2.3226 | RDKit | |
| Molar Refractivity | 80.34100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 280.178692628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 280.37 g/mol. Edit any field — others recompute live.
