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Molecule
Procaine
CAS: 59-46-1 · C13H20N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59-46-1
- Molecular Formula
- C13H20N2O2
- Molecular Mass
- 236.31 g/mol
Identifiers
CAS Registry Number
59-46-1
SMILES
CCN(CC)CCOC(=O)c1ccc(N)cc1
InChI Key
MFDFERRIHVXMIY-UHFFFAOYSA-N
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
Names and Synonyms
- Procaine Synonym
- Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester Synonym
- Benzoic acid, p-amino-, 2-(diethylamino)ethyl ester Synonym
- 4-Aminobenzoic acid diethylaminoethyl ester Synonym
- p-Aminobenzoic acid 2-diethylaminoethyl ester Synonym
- Diethylaminoethyl p-aminobenzoate Synonym
- β-Diethylaminoethyl 4-aminobenzoate Synonym
- Nissocaine Synonym
- Procain Synonym
- Spinocaine Synonym
- Procaine Synonym
- 2-(Diethylamino)ethyl p-aminobenzoate Synonym
- β-(Diethylamino)ethyl p-aminobenzoate Synonym
- Vitamin H3 Synonym
- Duracaine Synonym
- 2-Diethylaminoethyl 4-aminobenzoate Synonym
- Procaine base Synonym
- 4-Aminobenzoic acid 2-(diethylamino)ethyl ester Synonym
- NSC 169497 Synonym
- SP 01 Synonym
- Pfizerpen AS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.31 g/mol | CAS Common Chemistry |
| 236.315 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.17 g/cm3 | 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 |
| 55.33 Ų | chempirical lib | |
| LogP | 1.7673999999999999 | RDKit |
| 1.7674 | RDKit | |
| Molar Refractivity | 68.92490000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 236.15247788 g/mol | RDKit |
| Boiling Point | 228-231 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 236.31 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20N2O2.
