| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-22 06:33:38 UTC |
|---|
| Update Date | 2016-11-09 01:16:04 UTC |
|---|
| Accession Number | CHEM019837 |
|---|
| Identification |
|---|
| Common Name | Chloroprocaine hydrochloride |
|---|
| Class | Small Molecule |
|---|
| Description | The monohydrochloride salt of chloroprocaine. Used as a local anaesthetic, particularly for oral surgery, it has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. |
|---|
| Contaminant Sources | - ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 2-(Diethylamino)ethyl 4-amino-2-chlorobenzoate monohydrochloride | ChEBI | | 4-Amino-2-chlorobenzoic acid 2-(diethylamino)ethyl ester hydrochloride | ChEBI | | [2-(4-Amino-2-chloro-benzoyloxy)-ethyl]-diethyl-ammonium; chloride | ChEBI | | Chloroprocaine HCL | ChEBI | | Clorotekal | Kegg | | Nesacaine | Kegg | | 2-(Diethylamino)ethyl 4-amino-2-chlorobenzoic acid monohydrochloride | Generator | | 4-Amino-2-chlorobenzoate 2-(diethylamino)ethyl ester hydrochloride | Generator | | 2-Chloroprocaine | MeSH | | Chloroprocaine | MeSH | | Chlor-procaine | MeSH | | Nesacaine MPF | MeSH | | [2-(4-amino-2-chloro-Benzoyloxy)-ethyl]-diethyl-ammonium | | | chloride | |
|
|---|
| Chemical Formula | C13H20Cl2N2O2 |
|---|
| Average Molecular Mass | 307.216 g/mol |
|---|
| Monoisotopic Mass | 306.090 g/mol |
|---|
| CAS Registry Number | 3858-89-7 |
|---|
| IUPAC Name | 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate hydrochloride |
|---|
| Traditional Name | chloroprocaine hydrochloride |
|---|
| SMILES | Cl.CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1 |
|---|
| InChI Identifier | InChI=1S/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H |
|---|
| InChI Key | SZKQYDBPUCZLRX-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Benzene and substituted derivatives |
|---|
| Sub Class | Benzoic acids and derivatives |
|---|
| Direct Parent | Benzoic acid esters |
|---|
| Alternative Parents | |
|---|
| Substituents | - Aminobenzoic acid or derivatives
- Benzoate ester
- Halobenzoic acid or derivatives
- 2-halobenzoic acid or derivatives
- Benzoyl
- Aniline or substituted anilines
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Vinylogous halide
- Tertiary amine
- Tertiary aliphatic amine
- Amino acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Primary amine
- Organohalogen compound
- Amine
- Hydrochloride
- Organochloride
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Aromatic homomonocyclic compound
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0009000000-2a6bbaf029cfc6a4a073 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0009000000-2a6bbaf029cfc6a4a073 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0009000000-2a6bbaf029cfc6a4a073 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0009000000-534ac273b331a9b2bdea | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0009000000-534ac273b331a9b2bdea | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-0009000000-534ac273b331a9b2bdea | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | DBSALT000823 |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Chloroprocaine |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | 3637 |
|---|
| PubChem Compound ID | 19727 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | |
|---|
