2-[6-(1,3-benzoxazol-2-yl)pyridin-2-yl]-1,3-benzoxazole

• ChemBase ID: 53165
• Molecular Formular: C19H11N3O2
• Molecular Mass: 313.30954
• Monoisotopic Mass: 313.08512661
• SMILES: c1c(nc(cc1)c1nc2c(o1)cccc2)c1oc2c(n1)cccc2
• Canonical SMILES: c1cc(nc(c1)c1nc2c(o1)cccc2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H11N3O2/c1-3-10-16-12(6-1)21-18(23-16)14-8-5-9-15(20-14)19-22-13-7-2-4-11-17(13)24-19/h1-11H
• InChIKey: LABDAMKZNFRJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(1,3-benzoxazol-2-yl)pyridin-2-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[6-(1,3-benzoxazol-2-yl)pyridin-2-yl]-1,3-benzoxazole
• Synonyms: 2,6-Di(benzo[d]oxazol-2-yl)pyridine

Database IDs

• CAS Number: 33858-36-5
• MDL Number: MFCD05241117
• PubChem SID: 162057928
• PubChem CID: 651855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2700534
• LogD (pH = 7.4): 4.270054
• Log P: 4.270054
• Molar Refractivity: 106.6905 cm^3
• Polarizability: 37.098156 Å^3
• Polar Surface Area: 64.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%