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Ropivacaine Hydrochloride
CAS: 98717-15-8 | C17H27ClN2O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
98717-15-8
Molecular Formula:
C17H27ClN2O
Molecular Mass:
310.87 g/mol
Names and Synonyms:
Ropivacaine Hydrochloride
2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, hydrochloride (1:1), (2S)-
2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, monohydrochloride, (S)-
2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, monohydrochloride, (2S)-
AL 381
Ropivacaine hydrochloride
Naropin
Identifiers:
SMILES:
CCCN1CCCC[C@H]1C(O)=Nc1c(C)cccc1C.Cl
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
Key Properties
Melting Point
260-262 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 310.87 g/mol | CAS Common Chemistry |
| 310.86899999999997 g/mol | RDKit | |
| 310.18119116400004 g/mol | RDKit | |
| 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 |
| LogP | 4.577740000000005 | RDKit |
| Molar Refractivity | 92.39080000000006 | RDKit |
