4-(1,3-benzoxazol-2-yl)-5-methyl-2,3-dihydrofuran-2-one

• ChemBase ID: 252509
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c1(C2=C(OC(=O)C2)C)nc2c(o1)cccc2
• Canonical SMILES: O=C1OC(=C(C1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C12H9NO3/c1-7-8(6-11(14)15-7)12-13-9-4-2-3-5-10(9)16-12/h2-5H,6H2,1H3
• InChIKey: QTDPBMLBWOODIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzoxazol-2-yl)-5-methyl-2,3-dihydrofuran-2-one
• IUPAC Traditional name: 4-(1,3-benzoxazol-2-yl)-5-methyl-3H-furan-2-one
• Synonyms: 4-(1,3-benzoxazol-2-yl)-5-methylfuran-2(3H)-one

Database IDs

• MDL Number: MFCD08444362
• PubChem SID: 164308419
• PubChem CID: 16227256

CALCULATED PROPERTIES

• Acid pKa: 12.628759
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.473932
• LogD (pH = 7.4): 1.4739302
• Log P: 1.4739327
• Molar Refractivity: 56.7396 cm^3
• Polarizability: 22.899944 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.593

Product Information

• Purity: 95%