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Molecule
Ropivacaine Hydrochloride
CAS: 98717-15-8 · C17H27ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98717-15-8
- Molecular Formula
- C17H27ClN2O
- Molecular Mass
- 310.87 g/mol
Identifiers
CAS Registry Number
98717-15-8
SMILES
CCCN1CCCC[C@H]1C(O)=Nc1c(C)cccc1C.Cl
InChI Key
NDNSIBYYUOEUSV-RSAXXLAASA-N
InChI
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
Names and Synonyms
- Ropivacaine Hydrochloride Common Name
- 2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, hydrochloride (1:1), (2S)- Synonym
- 2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, monohydrochloride, (S)- Synonym
- 2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, monohydrochloride, (2S)- Synonym
- AL 381 Synonym
- Ropivacaine hydrochloride Synonym
- Naropin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.87 g/mol | CAS Common Chemistry |
| 310.86899999999997 g/mol | RDKit | |
| 310.869 g/mol | RDKit | |
| 310.866 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(NC=1C(=CC=CC1C)C)C2N(CCC)CCCC2 | CAS Common Chemistry |
| InChI | 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 | CAS Common Chemistry |
| InChI Key | InChIKey=NDNSIBYYUOEUSV-RSAXXLAASA-N | CAS Common Chemistry |
| Melting Point | 260-262 °C | CAS Common Chemistry |
| Name | Ropivacaine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.83 Ų | RDKit |
| 35.6 Ų | chempirical lib | |
| LogP | 4.577740000000005 | RDKit |
| 4.5777 | RDKit | |
| 4.82 | chempirical lib | |
| Molar Refractivity | 92.39080000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 310.18119116400004 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 = 310.87 g/mol. Edit any field — others recompute live.
