2-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-chromen-4-one

• ChemBase ID: 116028
• Molecular Formular: C12H8N2O3
• Molecular Mass: 228.20352
• Monoisotopic Mass: 228.05349213
• SMILES: c1(nc(no1)C)c1cc(=O)c2c(o1)cccc2
• Canonical SMILES: Cc1noc(n1)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C12H8N2O3/c1-7-13-12(17-14-7)11-6-9(15)8-4-2-3-5-10(8)16-11/h2-6H,1H3
• InChIKey: WHXALEIGWUHVSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-chromen-4-one
• IUPAC Traditional name: 2-(3-methyl-1,2,4-oxadiazol-5-yl)chromen-4-one
• Synonyms: 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-chromen-4-one

Database IDs

• MDL Number: MFCD21091813
• PubChem SID: 162100815
• PubChem CID: 52903736

CALCULATED PROPERTIES

• Acid pKa: 11.764869
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3716688
• LogD (pH = 7.4): 1.3716662
• Log P: 1.3716689
• Molar Refractivity: 61.6889 cm^3
• Polarizability: 22.194752 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.59

Product Information

• Purity: 95+%