(2E)-N-(2,6-dichloro-4-{[(2-chloroethyl)(methyl)amino]methyl}phenyl)imidazolidin-2-imine dihydrochloride

• ChemBase ID: 132061
• Molecular Formular: C13H19Cl5N4
• Molecular Mass: 408.58176
• Monoisotopic Mass: 406.00523503
• SMILES: CN(CCCl)Cc1cc(c(c(c1)Cl)N=C1NCCN1)Cl.Cl.Cl
• Canonical SMILES: ClCCN(Cc1cc(Cl)c(c(c1)Cl)N=C1NCCN1)C.Cl.Cl
• InChI: InChI=1S/C13H17Cl3N4.2ClH/c1-20(5-2-14)8-9-6-10(15)12(11(16)7-9)19-13-17-3-4-18-13;;/h6-7H,2-5,8H2,1H3,(H2,17,18,19);2*1H
• InChIKey: CZSAXNDACBPMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(2,6-dichloro-4-{[(2-chloroethyl)(methyl)amino]methyl}phenyl)imidazolidin-2-imine dihydrochloride
• IUPAC Traditional name: (2E)-N-(2,6-dichloro-4-{[(2-chloroethyl)(methyl)amino]methyl}phenyl)imidazolidin-2-imine dihydrochloride
• Synonyms: 2-[2,6-Dichloro(N-β-chloroethyl-N-methyl)-4-aminomethyl]phenylimino-2-imidazolidine dihydrochloride; CEC dihydrochloride; Chloroethylclonidine dihydrochloride

Database IDs

• CAS Number: 70107-07-2
• MDL Number: MFCD00055181
• PubChem SID: 162226338; 24278281
• PubChem CID: 11957477

CALCULATED PROPERTIES

• Polarizability: 32.657173 Å^3
• Polar Surface Area: 39.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30502447
• LogD (pH = 7.4): 1.2779788
• Log P: 2.6432612
• Molar Refractivity: 87.2082 cm^3

PROPERTIES

Physical Property

• Solubility: 0.1 M NaOH: soluble1 mg/mL (Stable for 24 hours at 4 °C.); aqueous base: unstable; H2O: soluble12 mg/mL (Stable for 24 hours at 4 °C.); methanol: soluble17 mg/mL (Stable for 24 hours at 4 °C.)
• Apperance: off-white solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... ADRA1B(147)

DETAILS

Sigma Aldrich - C3093

Application
Irreversible α1b adrenergic alkylating agent
Biochem/physiol Actions
Irreversible α1B-adrenoceptor alkylating agent.

Sigma Aldrich - B003

Biochem/physiol Actions
Irreversible α1B-adrenoceptor alkylating agent.