1-[2-[(2,6-Dichlorophenyl)amino]-4,5-dihydro-1H-imidazol-1-yl]ethanone
Basic information
- CAS
54707-71-0- Standard SMILES
CC(=O)N1CCN=C1Nc1c(Cl)cccc1Cl- InChIKey
AFINVMDZLRAKEV-UHFFFAOYSA-N- Molecular formula
- C11H11Cl2N3O
- Average molar mass
- 272.13 g/mol
- Monoisotopic mass
- 271.0279174
Overview
See also: Acetylclonidin (annotation moved to).
Names & identifiers
- Preferred name
- 1-[2-[(2,6-Dichlorophenyl)amino]-4,5-dihydro-1H-imidazol-1-yl]ethanone
- IUPAC
- 1-[2-(2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]ethanone
- English name
- CLONIDINE RELATED COMPOUND A (25 MG) (ACET-YLCLONIDINE)
- Molecular formula
- C11H11Cl2N3O
- Molecular weight
- 272.13
Names & synonyms
1-[2-[(2,6-Dichlorophenyl)amino]-4,5-dihydro-1H-imidazol-1-yl]ethanone1-(2-((2,6-Dichlorophenyl)amino)-4,5-dihydro-1H-imidazol-1-yl)ethanone1-{2-[(2,6-dichlorophenyl)amino]-4,5-dihydro-1H-imidazol-1-yl}ethanoneRefChem:42077154707-71-0acetylclonidineClonidine EP Impurity B1-[2-(2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]ethanoneSKF 34874W0VH9P7CUJSKF-348741-Acetyl-2-[(2,6-dichlorophenyl)amino]-4,5-dihydro-1H-imidazole
Show more names
Clonidine ImpurityN-ACETYL CLONIDINE-D4Clonidine IMpurity-B(BP)Clonidine impurity B CRSClonidine Related CoMpound AClonidine Impurity B(USP RCA)Clonidine USP Related Compound A
1-(2-((2,6-Dichlorophenyl)amino)-4,5-dihydro-1H-imidazol-1-yl)ethan-1-one1-Acetyl-2-(2,6-dichlorophenylimino)-imidazolidine)1-{2-[(2,6-dichlorophenyl)amino]-4,5-dihydro-1H-imidazol-1-yl}ethan-1-oneacetyl clonidineN-Acetyl clonidineN-ACETYLCLONIDINE1-acetyl-2-(2,6-dichloro-anilino)-4,5-dihydro-1H-imidazoleUNII-W0VH9P7CUJ
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 44.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Melting point
- 162 · 162-166°C
- Boiling point
- 366.3 · 366.3±52.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly, Heated)
- pka
- 1.57 · 1.57±0.70(Predicted)
- color
- White to Off-White
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C16H15ClN2O3S/c17-14-10-12(23(18,21)22)6-7-15(14)19-9-8-13(16(19)20)11-4-2-1-3-5-11/h1-7,10,13H,8-9H2,(H2,18,21,22)
- InChIKey
- YSGUBGGKAMJBNI-UHFFFAOYSA-N
- SMILES
- [S](=O)(=O)(N)c1cc(c(cc1)N2CCC(C2=O)c3ccccc3)Cl
- FDA UNII
- 0 VH9P7CUJ · W0VH9P7CUJ
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933290000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Chemistry & industry
Applications
UsesAcetylcholidine (Clonidine EP Impurity B) is an impurity in the synthesis of Clonidine (C587120) an α2-Adrenergic agonist. Antihypertensive; analgesic for neuropathic pain.
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Related reactions
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Compound notes
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