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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
Names and Synonyms:
Apraclonidine
1,4-Benzenediamine, 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)-
2,6-Dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)-1,4-benzenediamine
p-Aminoclonidine
NC 14
Apraclonidine
Aplonidine
2-(4-Amino-2,6-dichlorophenylamino)-2-imidazoline
Lopidine
2,6-Dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine
2,6-Dichloro-N1-(2-imidazolidinylidene)-1,4-benzenediamine
Identifiers:
SMILES:
Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
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)
Key Properties
Melting Point
>230 °C
CAS Common Chemistry
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 | 245.11 g/mol | CAS Common Chemistry |
| 245.113 g/mol | RDKit | |
| 244.02825167999998 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 64.8018 | RDKit |
