N-(2,6-dichloro-4-iodophenyl)imidazolidin-2-imine hydrochloride

• ChemBase ID: 157723
• Molecular Formular: C9H9Cl3IN3
• Molecular Mass: 392.45133
• Monoisotopic Mass: 390.89067834
• SMILES: c1c(cc(c(c1Cl)N=C1NCCN1)Cl)I.Cl
• Canonical SMILES: Clc1cc(I)cc(c1N=C1NCCN1)Cl.Cl
• InChI: InChI=1S/C9H8Cl2IN3.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2H2,(H2,13,14,15);1H
• InChIKey: ULCGXOSKNHMYAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dichloro-4-iodophenyl)imidazolidin-2-imine hydrochloride
• IUPAC Traditional name: N-(2,6-dichloro-4-iodophenyl)imidazolidin-2-imine hydrochloride
• Synonyms: 2-[(2,6-Dichloro-4-iodophenyl)imino]imidazoline hydrochloride; p-Iodoclonidine hydrochloride; 2-[(2,6-二氯-4-碘苯基)亚氨基]咪唑啉 盐酸盐; 对碘可乐定 盐酸盐

Database IDs

• CAS Number: 108294-53-7
• MDL Number: MFCD00069292
• PubChem SID: 24277781; 162251860
• PubChem CID: 11957583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5544707
• LogD (pH = 7.4): 1.8017066
• Log P: 2.966319
• Molar Refractivity: 72.6847 cm^3
• Polarizability: 27.26518 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: white to off-white solid

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... ADRA2A(150), ADRA2B(151), ADRA2C(152)

Product Information

• Grade: analytical standard, for drug analysis
• Empirical Formula (Hill Notation): C9H8Cl2IN3 · HCl

DETAILS

Sigma Aldrich - I114

Biochem/physiol Actions
High affinity α2 adrenergic receptor agonist.