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Oxybuprocaine Hydrochloride
CAS: 5987-82-6 | C17H29ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5987-82-6
Molecular Formula:
C17H29ClN2O3
Molecular Mass:
344.88 g/mol
Names and Synonyms:
Oxybuprocaine Hydrochloride
Boxinate
Benzoic acid, 4-amino-3-butoxy-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
Conjuncain
Lacrimin
Minims
Benoxil
Cebesine
Benzoic acid, 4-amino-3-butoxy-, 2-(diethylamino)ethyl ester, monohydrochloride
2-(Diethylamino)ethyl 4-amino-3-butoxybenzoate hydrochloride
Dorsacaine hydrochloride
Benoxinate hydrochloride
Novesine
Novesin
Dorsacaine
Oxybuprocaine hydrochloride
Conjucaine
Identifiers:
SMILES:
CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl
InChI:
InChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H
Key Properties
Melting Point
155 °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 | 344.88 g/mol | CAS Common Chemistry |
| 344.883 g/mol | RDKit | |
| 344.18667046800005 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCCN(CC)CC)C1=CC=C(N)C(OCCCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PRGUDWLMFLCODA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | Oxybuprocaine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.79 Ų | RDKit |
| LogP | 3.3681000000000014 | RDKit |
| Molar Refractivity | 96.57590000000005 | RDKit |
