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Molecule
Apraclonidine
CAS: 66711-21-5 · C9H10Cl2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66711-21-5
- Molecular Formula
- C9H10Cl2N4
- Molecular Mass
- 245.11 g/mol
Identifiers
CAS Registry Number
66711-21-5
SMILES
Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChI Key
IEJXVRYNEISIKR-UHFFFAOYSA-N
InChI
InChI=1S/C9H10Cl2N4/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)
Names and Synonyms
- Apraclonidine Synonym
- 1,4-Benzenediamine, 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)- Synonym
- 2,6-Dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)-1,4-benzenediamine Synonym
- p-Aminoclonidine Synonym
- NC 14 Synonym
- Apraclonidine Synonym
- Aplonidine Synonym
- 2-(4-Amino-2,6-dichlorophenylamino)-2-imidazoline Synonym
- Lopidine Synonym
- 2,6-Dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine Synonym
- 2,6-Dichloro-N1-(2-imidazolidinylidene)-1,4-benzenediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.11 g/mol | CAS Common Chemistry |
| 245.113 g/mol | RDKit | |
| 245.107 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(N)C=C(Cl)C1NC2=NCCN2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10Cl2N4/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) | CAS Common Chemistry |
| InChI Key | InChIKey=IEJXVRYNEISIKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >230 °C | CAS Common Chemistry |
| Name | Apraclonidine | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.9466999999999999 | RDKit |
| 1.9467 | RDKit | |
| Molar Refractivity | 64.8018 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 244.02825167999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 245.11 g/mol. Edit any field — others recompute live.
