Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 06:30:42 UTC |
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Update Date | 2016-11-09 01:16:04 UTC |
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Accession Number | CHEM019797 |
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Identification |
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Common Name | Ropivacaine hydrochloride |
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Class | Small Molecule |
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Description | The anhydrous form of (S)-ropivacaine hydrochloride. |
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Contaminant Sources | - ToxCast & Tox21 Chemicals
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(S)-(--)-1-Propyl-2',6'-pipecoloxylidide hydrochloride | ChEBI | (S)-1-Propyl-2-piperidylformo-2',6'-xylidide hydrochloride | ChEBI | (S)-Ropivacaine HCL | ChEBI | (S)-Ropivacaine monohydrochloride (anhydrous) | ChEBI | L-N-N-Propylpipecolic acid-2,6-xylidide hydrochloride | ChEBI | L-Ropivacaine HCL | ChEBI | L-Ropivacaine hydrochloride | ChEBI | Ropivacaine HCL | ChEBI | Ropivacaine hydrochloride | ChEBI | Ropivacaine monohydrochloride | ChEBI | L-N-N-Propylpipecolate-2,6-xylidide hydrochloride | Generator | LEA-103 | MeSH | Naropin | MeSH | Ropivacaine monohydrochloride, (S)-isomer | MeSH | 1-Propyl-2',6'-pipecoloxylidide | MeSH | LEA 103 | MeSH | Naropeine | MeSH | Ropivacaine | MeSH | 1 Propyl 2',6' pipecoloxylidide | MeSH |
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Chemical Formula | C17H27ClN2O |
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Average Molecular Mass | 310.870 g/mol |
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Monoisotopic Mass | 310.181 g/mol |
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CAS Registry Number | 98717-15-8 |
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IUPAC Name | (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboximidic acid hydrochloride |
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Traditional Name | ropivacaine hydrochloride |
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SMILES | Cl.[H][C@]1(CCCCN1CCC)C(O)=NC1=C(C)C=CC=C1C |
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InChI Identifier | InChI=1S/C17H26N2O.ClH/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H/t15-;/m0./s1 |
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InChI Key | NDNSIBYYUOEUSV-RSAXXLAASA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Alpha amino acid amides |
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Alternative Parents | |
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Substituents | - Alpha-amino acid amide
- 2-piperidinecarboxamide
- Piperidinecarboxamide
- Anilide
- M-xylene
- Xylene
- N-arylamide
- Monocyclic benzene moiety
- Piperidine
- Benzenoid
- Carboxamide group
- Secondary carboxylic acid amide
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Hydrochloride
- Amine
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0009000000-0984dc03083292bcf6a9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0009000000-0984dc03083292bcf6a9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0009000000-0984dc03083292bcf6a9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0009000000-547310e8999b66ac31d5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0009000000-547310e8999b66ac31d5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-0009000000-547310e8999b66ac31d5 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | 60803 |
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PubChem Compound ID | 175804 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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