Back to Search
Bupivacaine Hydrochloride
CAS: 14252-80-3 | C18H29ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14252-80-3
Molecular Formula:
C18H29ClN2O
Molecular Mass:
324.90 g/mol
Names and Synonyms:
Bupivacaine Hydrochloride
2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, hydrochloride (1:1)
2′,6′-Pipecoloxylidide, 1-butyl-, monohydrochloride
2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, monohydrochloride
2′,6′-Pipecoloxylidide, 1-butyl-, hydrochloride
Bupivacaine hydrochloride
LAC 43
Marcaine hydrochloride
(±)-Bupivacaine hydrochloride
Marcaina
AH 2250
Sensorcaine
Bicain
NovaBupi
Identifiers:
SMILES:
CCCCN1CCCCC1C(O)=Nc1c(C)cccc1C.Cl
InChI:
InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H
Key Properties
Melting Point
255-256 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 |
|---|
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 | 324.90 g/mol | CAS Common Chemistry |
| 324.896 g/mol | RDKit | |
| 324.196841228 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(NC=1C(=CC=CC1C)C)C2N(CCCC)CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H | CAS Common Chemistry |
| InChI Key | InChIKey=SIEYLFHKZGLBNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-256 °C | CAS Common Chemistry |
| Name | Bupivacaine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.83 Ų | RDKit |
| LogP | 4.967840000000005 | RDKit |
| Molar Refractivity | 97.00780000000006 | RDKit |
