2-[(E)-2-(2-methylphenyl)ethenyl]-4,5-dihydro-1H-imidazole; oxalic acid

• ChemBase ID: 134117
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: Cc1ccccc1/C=C/C1=NCCN1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.Cc1ccccc1/C=C/C1=NCCN1
• InChI: InChI=1S/C12H14N2.C2H2O4/c1-10-4-2-3-5-11(10)6-7-12-13-8-9-14-12;3-1(4)2(5)6/h2-7H,8-9H2,1H3,(H,13,14);(H,3,4)(H,5,6)/b7-6+
• InChIKey: QDUUQIGHAAEJDO-UHDJGPCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(2-methylphenyl)ethenyl]-4,5-dihydro-1H-imidazole; oxalic acid
• IUPAC Traditional name: 2-[(E)-2-(2-methylphenyl)ethenyl]-4,5-dihydro-1H-imidazole; oxalic acid
• Synonyms: 4,5-Dihydro-2-[(1E)-2-(2-methylphenyl)ethenyl-1H-imidazole oxalate salt; Metrazoline

Database IDs

• CAS Number: 221225-04-3
• MDL Number: MFCD03787984
• PubChem SID: 24278559; 162228394
• PubChem CID: 11957617

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17049661
• LogD (pH = 7.4): 0.006913302
• Log P: 2.2421536
• Molar Refractivity: 59.8048 cm^3
• Polarizability: 22.293844 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble16 mg/mL
• Apperance: solid

Safety Information

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

DETAILS

Sigma Aldrich - M5685

Biochem/physiol Actions
Potent and selective imidazoline binding site ligand