N-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-4,5-dihydro-1H-imidazol-2-amine hydrochloride

• ChemBase ID: 155515
• Molecular Formular: C16H15Cl3FN3
• Molecular Mass: 374.6678032
• Monoisotopic Mass: 373.03155876
• SMILES: c1cc(cc(c1)F)CN(c1c(cccc1Cl)Cl)C1=NCCN1.Cl
• Canonical SMILES: Fc1cccc(c1)CN(c1c(Cl)cccc1Cl)C1=NCCN1.Cl
• InChI: InChI=1S/C16H14Cl2FN3.ClH/c17-13-5-2-6-14(18)15(13)22(16-20-7-8-21-16)10-11-3-1-4-12(19)9-11;/h1-6,9H,7-8,10H2,(H,20,21);1H
• InChIKey: TWVCONNNZSKLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-4,5-dihydro-1H-imidazol-2-amine hydrochloride
• IUPAC Traditional name: N-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-4,5-dihydro-1H-imidazol-2-amine hydrochloride
• Synonyms: 2-[N-(2,6-dichlorophenyl)-N-(4-fluorobenzyl)amino]-2-imidazoline hydrochloride; IMID-4F hydrochloride

Database IDs

• MDL Number: MFCD03452939
• PubChem SID: 162249653; 24278489
• PubChem CID: 16219509

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3521924
• LogD (pH = 7.4): 3.805487
• Log P: 4.5231967
• Molar Refractivity: 88.1526 cm^3
• Polarizability: 33.007954 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble >9 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C16H14Cl2FN3 ·HCl

DETAILS

Sigma Aldrich - I2279

Biochem/physiol Actions
Novel imidazoline-based K(ATP) channel blocker.