2-(oxolan-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 114653
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(nc2c([nH]1)cccc2)C1OCCC1
• Canonical SMILES: C1COC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H12N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-2,4-5,10H,3,6-7H2,(H,12,13)
• InChIKey: RMUBMKACPDZZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(oxolan-2-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(Tetrahydro-furan-2-yl)-1H-benzoimidazole; 2-(tetrahydro-2-furanyl)-1H-benzimidazole; 2-(oxolan-2-yl)-1H-1,3-benzodiazole; 2-(tetrahydrofuran-2-yl)-1h-benzoimidazole

Database IDs

• CAS Number: 86932-94-7
• MDL Number: MFCD01029198
• PubChem SID: 162099583
• PubChem CID: 3111393

CALCULATED PROPERTIES

• Acid pKa: 11.107923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.765137
• LogD (pH = 7.4): 1.8252969
• Log P: 1.826201
• Molar Refractivity: 53.1489 cm^3
• Polarizability: 21.987125 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.065
• Hydrophobicity(logP): 1.507

Product Information

• Purity: 95%; 95+%; 97%