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Molecule
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
Identifiers
CAS Registry Number
5987-82-6
SMILES
CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl
InChI Key
PRGUDWLMFLCODA-UHFFFAOYSA-N
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
Names and Synonyms
- Oxybuprocaine Hydrochloride Synonym
- Boxinate Synonym
- Benzoic acid, 4-amino-3-butoxy-, 2-(diethylamino)ethyl ester, hydrochloride (1:1) Synonym
- Conjuncain Synonym
- Lacrimin Synonym
- Minims Synonym
- Benoxil Synonym
- Cebesine Synonym
- Benzoic acid, 4-amino-3-butoxy-, 2-(diethylamino)ethyl ester, monohydrochloride Synonym
- 2-(Diethylamino)ethyl 4-amino-3-butoxybenzoate hydrochloride Synonym
- Dorsacaine hydrochloride Synonym
- Benoxinate hydrochloride Synonym
- Novesine Synonym
- Novesin Synonym
- Dorsacaine Synonym
- Oxybuprocaine hydrochloride Synonym
- Conjucaine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.88 g/mol | CAS Common Chemistry |
| 344.883 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 |
| 64.56 Ų | chempirical lib | |
| LogP | 3.3681000000000014 | RDKit |
| 3.3681 | RDKit | |
| Molar Refractivity | 96.57590000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 344.18667046800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| 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.
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MW = 344.88 g/mol. Edit any field — others recompute live.
