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Molecule
Clonidine
CAS: 4205-90-7 · C9H9Cl2N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4205-90-7
- Molecular Formula
- C9H9Cl2N3
- Molecular Mass
- 230.10 g/mol
Identifiers
CAS Registry Number
4205-90-7
SMILES
Clc1cccc(Cl)c1NC1=NCCN1
InChI Key
GJSURZIOUXUGAL-UHFFFAOYSA-N
InChI
InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
Names and Synonyms
- Clonidine Common Name
- 1H-Imidazol-2-amine, N-(2,6-dichlorophenyl)-4,5-dihydro- Synonym
- 2-Imidazoline, 2-(2,6-dichloroanilino)- Synonym
- N-(2,6-Dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine Synonym
- 734571A Synonym
- Clonidine Synonym
- Clonidin Synonym
- 2-(2,6-Dichloroanilino)-2-imidazoline Synonym
- 2-(2,6-Dichlorophenylimino)imidazolidine Synonym
- M 5041T Synonym
- SKF 34427 Synonym
- Catapres-TTS Synonym
- ST 155BS Synonym
- 2-(2,6-Dichlorophenylamino)-1,3-diazacyclopentene Synonym
- Duraclon Synonym
- Arkamin Synonym
- (2,6-Dichloro-phenyl)-(4,5-dihydro-1H-imidazol-2-yl)-amine Synonym
- (2,6-Dichloro-phenyl)-imidazolidin-2-ylidene-amine Synonym
- 2-[(2,6-Dichlorophenyl)amino]-2-imidazoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.10 g/mol | CAS Common Chemistry |
| 230.09799999999998 g/mol | RDKit | |
| 230.098 g/mol | RDKit | |
| 230.092 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=CC(Cl)=C1NC2=NCCN2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GJSURZIOUXUGAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | Clonidine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.42 Ų | RDKit |
| LogP | 2.3644999999999996 | RDKit |
| 2.3645 | RDKit | |
| Molar Refractivity | 60.38940000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 229.01735264799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
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MW = 230.10 g/mol. Edit any field — others recompute live.
