Back to Search
Proparacaine Hydrochloride
CAS: 5875-06-9 | C16H27ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5875-06-9
Molecular Formula:
C16H27ClN2O3
Molecular Mass:
330.86 g/mol
Names and Synonyms:
Proparacaine Hydrochloride
Benzoic acid, 3-amino-4-propoxy-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
Benzoic acid, 3-amino-4-propoxy-, 2-(diethylamino)ethyl ester, monohydrochloride
2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate hydrochloride
Ophthaine hydrochloride
Proparacaine hydrochloride
2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate monohydrochloride
Ophthain
Alcaine
Chibro-keracaine
Ophthetic
Fluoracaine
Ak-Taine
Paracaine
Identifiers:
SMILES:
CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl
InChI:
InChI=1S/C16H26N2O3.ClH/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3;/h7-8,12H,4-6,9-11,17H2,1-3H3;1H
Key Properties
Melting Point
182-183.3 °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 | 330.86 g/mol | CAS Common Chemistry |
| 330.85599999999994 g/mol | RDKit | |
| 330.17102040400005 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCCN(CC)CC)C1=CC=C(OCCC)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H26N2O3.ClH/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3;/h7-8,12H,4-6,9-11,17H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=BFUUJUGQJUTPAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-183.3 °C | CAS Common Chemistry |
| Name | Proparacaine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.79 Ų | RDKit |
| LogP | 2.978000000000001 | RDKit |
| Molar Refractivity | 91.95890000000004 | RDKit |
