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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
Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
Benzoic acid, p-amino-, 2-(diethylamino)ethyl ester, monohydrochloride
Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester, monohydrochloride
Anadolor
Anesthesol
Anestil
Atoxicocaine
Cetain
Chlorocaine
Diethylaminoethanol 4-aminobenzoate hydrochloride
2-Diethylaminoethyl p-aminobenzoate hydrochloride
Ethocaine
Irocaine
Isocaine-Heisler
Juvocaine
Kerocaine
Lactocaine
Neocaine
Novocaine hydrochloride
Planocaine
Procaine hydrochloride
Naucaine
Paracain
Sevicaine
Syncaine
Topokain
Westocaine
Novocaine
Procaine monohydrochloride
Neotonocaine
Novocain
Polocaine
Scurocaine
Allocaine
Bernacaine
Aminocaine
Eugerase
Ethocain
Herocaine
Naucain
Geriocaine
Gerovital H3
Isocaine
Isocain
Omnicain
Medaject
Gero
Syntocain
Enpro
Rocain
Jenacaine
Gerovital
2-(Diethylamino)ethyl 4-aminobenzoate hydrochloride
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 |
