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Apraclonidine Hydrochloride
CAS: 73218-79-8 | C9H11Cl3N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73218-79-8
Molecular Formula:
C9H11Cl3N4
Molecular Mass:
281.57 g/mol
Names and Synonyms:
Apraclonidine Hydrochloride
1,4-Benzenediamine, 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)-, hydrochloride (1:1)
1,4-Benzenediamine, 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)-, monohydrochloride
1,4-Benzenediamine, 2,6-dichloro-N-(4,5-dihydro-1H-imidazol-2-yl)-, monohydrochloride
p-Aminoclonidine monohydrochloride
ALO 2145
Apraclonidine hydrochloride
AL 02145
Iopidine
Aplonidine hydrochloride
2,6-Dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine hydrochloride
Identifiers:
SMILES:
Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChI:
InChI=1S/C9H10Cl2N4.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2,12H2,(H2,13,14,15);1H
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 | 281.57 g/mol | CAS Common Chemistry |
| 281.574 g/mol | RDKit | |
| 280.004929392 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC=1C=C(N)C=C(Cl)C1NC2=NCCN2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10Cl2N4.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2,12H2,(H2,13,14,15);1H | CAS Common Chemistry |
| InChI Key | InChIKey=OTQYGBJVDRBCHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Apraclonidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.44 Ų | RDKit |
| LogP | 2.3685 | RDKit |
| Molar Refractivity | 72.0498 | RDKit |
