2-(2H-1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridine

• ChemBase ID: 75712
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: n1c2n(cccc2)cc1c1ccc2c(c1)OCO2
• Canonical SMILES: C1Oc2c(O1)ccc(c2)c1nc2n(c1)cccc2
• InChI: InChI=1S/C14H10N2O2/c1-2-6-16-8-11(15-14(16)3-1)10-4-5-12-13(7-10)18-9-17-12/h1-8H,9H2
• InChIKey: AUEQNIMIOVYNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridine
• Synonyms: 2-(1,3-Benzodioxol-5-yl)imidazo[1,2-a]pyridine

Database IDs

• MDL Number: MFCD06660415
• PubChem SID: 162040630
• PubChem CID: 16740765

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.053547
• LogD (pH = 7.4): 2.4085133
• Log P: 2.4158585
• Molar Refractivity: 66.4675 cm^3
• Polarizability: 26.70439 Å^3
• Polar Surface Area: 35.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic