Back to Search
Molecule
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 Mass
- 272.78 g/mol
Identifiers
CAS Registry Number
51-05-8
SMILES
CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl
InChI Key
HCBIBCJNVBAKAB-UHFFFAOYSA-N
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
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.78 g/mol | CAS Common Chemistry |
| 272.776 g/mol | RDKit | |
| 272.773 g/mol | chempirical lib | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.235 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | Cl.O=C(OCCN(CC)CC)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=HCBIBCJNVBAKAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155.5 °C | CAS Common Chemistry |
| Name | Procaine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 2.1892 | RDKit |
| Molar Refractivity | 76.17290000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 272.129155592 g/mol | RDKit |
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
Convert
Quick conversion
MW = 272.78 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
