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Molecule
Chloropyramine Hydrochloride
CAS: 6170-42-9 · C16H21Cl2N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6170-42-9
- Molecular Formula
- C16H21Cl2N3
- Molecular Mass
- 326.27 g/mol
Identifiers
CAS Registry Number
6170-42-9
SMILES
CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1.Cl
InChI Key
VEYWWAGBHABATA-UHFFFAOYSA-N
InChI
InChI=1S/C16H20ClN3.ClH/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14;/h3-10H,11-13H2,1-2H3;1H
Names and Synonyms
- Chloropyramine Hydrochloride Synonym
- 1,2-Ethanediamine, N1-[(4-chlorophenyl)methyl]-N2,N2-dimethyl-N1-2-pyridinyl-, hydrochloride (1:1) Synonym
- Pyridine, 2-[(p-chlorobenzyl)[2-(dimethylamino)ethyl]amino]-, monohydrochloride Synonym
- 1,2-Ethanediamine, N-[(4-chlorophenyl)methyl]-N′,N′-dimethyl-N-2-pyridinyl-, monohydrochloride Synonym
- Chloropyribenzamine hydrochloride Synonym
- Halopyramine hydrochloride Synonym
- Chloropyramine hydrochloride Synonym
- Chlorpyramine hydrochloride Synonym
- N-(β-Dimethylaminoethyl)-N-(p-chlorobenzyl)-α-aminopyridine hydrochloride Synonym
- Alergosan Synonym
- Suprastin hydrochloride Synonym
- Allergan S hydrochloride Synonym
- Sinopen hydrochloride Synonym
- NSC 409949 Synonym
- CFAK-C 4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.27 g/mol | CAS Common Chemistry |
| 326.271 g/mol | RDKit | |
| 326.265 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=C(C=C1)CN(C2=NC=CC=C2)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H20ClN3.ClH/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14;/h3-10H,11-13H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VEYWWAGBHABATA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-174 °C | CAS Common Chemistry |
| Name | Chloropyramine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 19.37 Ų | RDKit |
| 18.38 Ų | chempirical lib | |
| LogP | 3.7250000000000028 | RDKit |
| 3.725 | RDKit | |
| Molar Refractivity | 92.54100000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 325.11125303200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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.
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MW = 326.27 g/mol. Edit any field — others recompute live.
