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Molecule
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
Identifiers
CAS Registry Number
5875-06-9
SMILES
CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl
InChI Key
BFUUJUGQJUTPAF-UHFFFAOYSA-N
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
Names and Synonyms
- Proparacaine Hydrochloride Common Name
- Benzoic acid, 3-amino-4-propoxy-, 2-(diethylamino)ethyl ester, hydrochloride (1:1) Synonym
- Benzoic acid, 3-amino-4-propoxy-, 2-(diethylamino)ethyl ester, monohydrochloride Synonym
- 2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate hydrochloride Synonym
- Ophthaine hydrochloride Synonym
- Proparacaine hydrochloride Synonym
- 2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate monohydrochloride Synonym
- Ophthain Synonym
- Alcaine Synonym
- Chibro-keracaine Synonym
- Ophthetic Synonym
- Fluoracaine Synonym
- Ak-Taine Synonym
- Paracaine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.86 g/mol | CAS Common Chemistry |
| 330.85599999999994 g/mol | RDKit | |
| 330.856 g/mol | RDKit | |
| 330.853 g/mol | chempirical lib | |
| 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 |
| 64.56 Ų | chempirical lib | |
| LogP | 2.978000000000001 | RDKit |
| 2.978 | RDKit | |
| Molar Refractivity | 91.95890000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 330.17102040400005 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 |
|---|
200 ppm
180
160
140
120
100
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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 = 330.86 g/mol. Edit any field — others recompute live.
