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Molecule
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
Identifiers
CAS Registry Number
73218-79-8
SMILES
Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChI Key
OTQYGBJVDRBCHC-UHFFFAOYSA-N
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
Names and Synonyms
- Apraclonidine Hydrochloride Synonym
- 1,4-Benzenediamine, 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)-, hydrochloride (1:1) Synonym
- 1,4-Benzenediamine, 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)-, monohydrochloride Synonym
- 1,4-Benzenediamine, 2,6-dichloro-N-(4,5-dihydro-1H-imidazol-2-yl)-, monohydrochloride Synonym
- p-Aminoclonidine monohydrochloride Synonym
- ALO 2145 Synonym
- Apraclonidine hydrochloride Synonym
- AL 02145 Synonym
- Iopidine Synonym
- Aplonidine hydrochloride Synonym
- 2,6-Dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.57 g/mol | CAS Common Chemistry |
| 281.574 g/mol | RDKit | |
| 281.565 g/mol | chempirical lib | |
| 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 |
| 2.41 | chempirical lib | |
| Molar Refractivity | 72.0498 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 280.004929392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
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MW = 281.57 g/mol. Edit any field — others recompute live.
