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Molecule
Chloroprocaine Hydrochloride
CAS: 3858-89-7 · C13H20Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3858-89-7
- Molecular Formula
- C13H20Cl2N2O2
- Molecular Mass
- 307.22 g/mol
Identifiers
CAS Registry Number
3858-89-7
SMILES
CCN(CC)CCOC(=O)c1ccc(N)cc1Cl.Cl
InChI Key
SZKQYDBPUCZLRX-UHFFFAOYSA-N
InChI
InChI=1S/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H
Names and Synonyms
- Chloroprocaine Hydrochloride Synonym
- Benzoic acid, 4-amino-2-chloro-, 2-(diethylamino)ethyl ester, hydrochloride (1:1) Synonym
- Benzoic acid, 4-amino-2-chloro-, 2-(diethylamino)ethyl ester, monohydrochloride Synonym
- 2-Chloro-4-aminobenzoic acid diethylaminoethyl ester hydrochloride Synonym
- Chloroprocaine hydrochloride Synonym
- 2-Chloroprocaine hydrochloride Synonym
- 2-(Diethylamino)ethyl 4-amino-2-chlorobenzoate hydrochloride Synonym
- Nesacaine hydrochloride Synonym
- Chlorprocaine hydrochloride Synonym
- Nesacaine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.22 g/mol | CAS Common Chemistry |
| 307.22099999999995 g/mol | RDKit | |
| 307.221 g/mol | RDKit | |
| 307.215 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCCN(CC)CC)C1=CC=C(N)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=SZKQYDBPUCZLRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177 °C | CAS Common Chemistry |
| Name | Chloroprocaine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 2.8426000000000005 | RDKit |
| 2.8426 | RDKit | |
| Molar Refractivity | 81.18290000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 306.09018324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 307.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20Cl2N2O2.
