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Procaine
CAS: 59-46-1 | C13H20N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59-46-1
Molecular Formula:
C13H20N2O2
Molecular Mass:
236.31 g/mol
Names and Synonyms:
Procaine
Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester
Benzoic acid, p-amino-, 2-(diethylamino)ethyl ester
4-Aminobenzoic acid diethylaminoethyl ester
p-Aminobenzoic acid 2-diethylaminoethyl ester
Diethylaminoethyl p-aminobenzoate
β-Diethylaminoethyl 4-aminobenzoate
Nissocaine
Procain
Spinocaine
Procaine
2-(Diethylamino)ethyl p-aminobenzoate
β-(Diethylamino)ethyl p-aminobenzoate
Vitamin H3
Duracaine
2-Diethylaminoethyl 4-aminobenzoate
Procaine base
4-Aminobenzoic acid 2-(diethylamino)ethyl ester
NSC 169497
SP 01
Pfizerpen AS
Identifiers:
SMILES:
CCN(CC)CCOC(=O)c1ccc(N)cc1
InChI:
InChI=1S/C13H20N2O2/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
Key Properties
Boiling Point
228-231 °C @ Press: 6 Torr
CAS Common Chemistry
Melting Point
61 °C
CAS Common Chemistry
Density
1.17 g/cm³
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 | 236.31 g/mol | CAS Common Chemistry |
| 236.315 g/mol | RDKit | |
| 236.15247788 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.17 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 228-231 °C @ Press: 6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCN(CC)CC)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H20N2O2/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 | CAS Common Chemistry |
| InChI Key | InChIKey=MFDFERRIHVXMIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | Procaine | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 1.7673999999999999 | RDKit |
| Molar Refractivity | 68.92490000000004 | RDKit |
