2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole

• ChemBase ID: 154582
• Molecular Formular: C12H9N3OS
• Molecular Mass: 243.28436
• Monoisotopic Mass: 243.04663292
• SMILES: c1cc2c(cc1N=C=S)cc(o2)C1=NCCN1
• Canonical SMILES: S=C=Nc1ccc2c(c1)cc(o2)C1=NCCN1
• InChI: InChI=1S/C12H9N3OS/c17-7-15-9-1-2-10-8(5-9)6-11(16-10)12-13-3-4-14-12/h1-2,5-6H,3-4H2,(H,13,14)
• InChIKey: RUDBUHTXVGVWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole
• Synonyms: 2-(Imidazolin-2-yl)-5-isothiocyanatobenzofuran; BU99006

Database IDs

• MDL Number: MFCD03093194
• PubChem SID: 24278476; 162248720
• PubChem CID: 10444453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2067165
• LogD (pH = 7.4): 2.3227239
• Log P: 2.3244245
• Molar Refractivity: 70.7994 cm^3
• Polarizability: 27.059958 Å^3
• Polar Surface Area: 49.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble10 mg/mL (with heating to 60° C.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: >91% (HPLC)
• Empirical Formula (Hill Notation): C12H9N3OS

DETAILS

Sigma Aldrich - B8433

Biochem/physiol Actions
Irreversible I2 imidazoline binding site ligand.