2-(4,5-dihydro-1H-imidazol-2-yl)quinoline hydrochloride

• ChemBase ID: 132701
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: c1ccc2c(c1)ccc(n2)C1=NCCN1.Cl
• Canonical SMILES: C1CN=C(N1)c1ccc2c(n1)cccc2.Cl
• InChI: InChI=1S/C12H11N3.ClH/c1-2-4-10-9(3-1)5-6-11(15-10)12-13-7-8-14-12;/h1-6H,7-8H2,(H,13,14);1H
• InChIKey: DDFHQXAQWZWRSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dihydro-1H-imidazol-2-yl)quinoline hydrochloride
• IUPAC Traditional name: 2-(4,5-dihydro-1H-imidazol-2-yl)quinoline hydrochloride
• Synonyms: 2-(4,5-Dihydroimidazol-2-yl)quinoline hydrochloride; BU224 hydrochloride

Database IDs

• MDL Number: MFCD00467639
• PubChem SID: 162226978; 24277761
• PubChem CID: 11957470

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2807952
• LogD (pH = 7.4): 1.6145359
• Log P: 1.7669798
• Molar Refractivity: 58.5672 cm^3
• Polarizability: 23.639402 Å^3
• Polar Surface Area: 37.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M HCl: >30 mg/mL; 0.1 M NaOH: soluble24 mg/mL; ethanol: soluble1.2 mg/mL; H2O: >16 mg/mL
• Apperance: white solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 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

DETAILS

Sigma Aldrich - B154

Biochem/physiol Actions
I2 Imidazoline receptor antagonist.
Caution
Hygroscopic; store desiccated