4-[2-(1,3-benzoxazol-2-yl)ethenyl]-N,N-dimethylaniline

• ChemBase ID: 798431
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: N(c1ccc(cc1)C=Cc1oc2c(n1)cccc2)(C)C
• Canonical SMILES: CN(c1ccc(cc1)C=Cc1nc2c(o1)cccc2)C
• InChI: InChI=1S/C17H16N2O/c1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17/h3-12H,1-2H3
• InChIKey: DQOPDYYQICTYEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1,3-benzoxazol-2-yl)ethenyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[2-(1,3-benzoxazol-2-yl)ethenyl]-N,N-dimethylaniline
• Synonyms: 4-(2-benzooxazol-2-ylethenyl)-n,n-dimethylaniline

Database IDs

• CAS Number: 24675-13-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.925644
• LogD (pH = 7.4): 3.992188
• Log P: 3.993106
• Molar Refractivity: 82.0086 cm^3
• Polarizability: 31.899757 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%