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Procaine Hydrochloride
CAS: 51-05-8 | C13H21ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51-05-8
Molecular Formula:
C13H21ClN2O2
Molecular Weight:
272.776 g/mol
Names and Synonyms:
Procaine Hydrochloride
Synonym
Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
Synonym
Benzoic acid, p-amino-, 2-(diethylamino)ethyl ester, monohydrochloride
Synonym
Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester, monohydrochloride
Synonym
Anadolor
Synonym
Anesthesol
Synonym
Anestil
Synonym
Atoxicocaine
Synonym
Cetain
Synonym
Chlorocaine
Synonym
Diethylaminoethanol 4-aminobenzoate hydrochloride
Synonym
2-Diethylaminoethyl p-aminobenzoate hydrochloride
Synonym
Ethocaine
Synonym
Irocaine
Synonym
Isocaine-Heisler
Synonym
Juvocaine
Synonym
Kerocaine
Synonym
Lactocaine
Synonym
Neocaine
Synonym
Novocaine hydrochloride
Synonym
Planocaine
Synonym
Procaine hydrochloride
Synonym
Naucaine
Synonym
Paracain
Synonym
Sevicaine
Synonym
Syncaine
Synonym
Topokain
Synonym
Westocaine
Synonym
Novocaine
Synonym
Procaine monohydrochloride
Synonym
Neotonocaine
Synonym
Novocain
Synonym
Polocaine
Synonym
Scurocaine
Synonym
Allocaine
Synonym
Bernacaine
Synonym
Aminocaine
Synonym
Eugerase
Synonym
Ethocain
Synonym
Herocaine
Synonym
Naucain
Synonym
Geriocaine
Synonym
Gerovital H3
Synonym
Isocaine
Synonym
Isocain
Synonym
Omnicain
Synonym
Medaject
Synonym
Gero
Synonym
Syntocain
Synonym
Enpro
Synonym
Rocain
Synonym
Jenacaine
Synonym
Gerovital
Synonym
2-(Diethylamino)ethyl 4-aminobenzoate hydrochloride
Synonym
Identifiers:
SMILES:
CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl
InChI:
InChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 272.78 g/mol | Legacy Database |
| density | 1.24 g/cm³ | Legacy Database |
| cas-canonical-smile | Cl.O=C(OCCN(CC)CC)C1=CC=C(N)C=C1 None | Legacy Database |
| cas-density | 1.235 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H None | Legacy Database |
| cas-inchi-key | InChIKey=HCBIBCJNVBAKAB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 155.5 °C None | Legacy Database |
| cas-name | Procaine hydrochloride None | Legacy Database |
| LogP | 2.1892 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 272.776 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 272.129155592 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 18 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 55.56 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 76.17290000000003 | RDKit |