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Chloroprocaine Hydrochloride
CAS: 3858-89-7 | C13H20Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3858-89-7
Molecular Formula:
C13H20Cl2N2O2
Molecular Mass:
307.22 g/mol
Names and Synonyms:
Chloroprocaine Hydrochloride
Benzoic acid, 4-amino-2-chloro-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
Benzoic acid, 4-amino-2-chloro-, 2-(diethylamino)ethyl ester, monohydrochloride
2-Chloro-4-aminobenzoic acid diethylaminoethyl ester hydrochloride
Chloroprocaine hydrochloride
2-Chloroprocaine hydrochloride
2-(Diethylamino)ethyl 4-amino-2-chlorobenzoate hydrochloride
Nesacaine hydrochloride
Chlorprocaine hydrochloride
Nesacaine
Identifiers:
SMILES:
CCN(CC)CCOC(=O)c1ccc(N)cc1Cl.Cl
InChI:
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
Key Properties
Melting Point
177 °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 | 307.22 g/mol | CAS Common Chemistry |
| 307.22099999999995 g/mol | RDKit | |
| 306.09018324 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCCN(CC)CC)C1=CC=C(N)C=C1Cl | CAS Common Chemistry |
| InChI | 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 | CAS Common Chemistry |
| InChI Key | InChIKey=SZKQYDBPUCZLRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177 °C | CAS Common Chemistry |
| Name | Chloroprocaine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.56 Ų | RDKit |
| LogP | 2.8426000000000005 | RDKit |
| Molar Refractivity | 81.18290000000003 | RDKit |
