2-[5-(1,3-benzoxazol-2-yl)pyridin-3-yl]-1,3-benzoxazole

• ChemBase ID: 52687
• Molecular Formular: C19H11N3O2
• Molecular Mass: 313.30954
• Monoisotopic Mass: 313.08512661
• SMILES: c1c(cc(cn1)c1oc2c(n1)cccc2)c1oc2ccccc2n1
• Canonical SMILES: n1cc(cc(c1)c1nc2c(o1)cccc2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H11N3O2/c1-3-7-16-14(5-1)21-18(23-16)12-9-13(11-20-10-12)19-22-15-6-2-4-8-17(15)24-19/h1-11H
• InChIKey: GIADVFNOWQYXSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1,3-benzoxazol-2-yl)pyridin-3-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[5-(1,3-benzoxazol-2-yl)pyridin-3-yl]-1,3-benzoxazole
• Synonyms: 3,5-Dibenzo(d)oxazol-2-yl)pyridine

Database IDs

• MDL Number: MFCD15072117
• PubChem SID: 162057450
• PubChem CID: 49757946

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4980967
• LogD (pH = 7.4): 3.49835
• Log P: 3.498353
• Molar Refractivity: 107.4345 cm^3
• Polarizability: 37.08178 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%