2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]acetonitrile

• ChemBase ID: 254048
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: n1c(occ1CC#N)c1ccc(cc1)OC
• Canonical SMILES: N#CCc1coc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C12H10N2O2/c1-15-11-4-2-9(3-5-11)12-14-10(6-7-13)8-16-12/h2-5,8H,6H2,1H3
• InChIKey: CNVPQEBXMWYNIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]acetonitrile
• IUPAC Traditional name: 2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]acetonitrile
• Synonyms: [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]acetonitrile

Database IDs

• MDL Number: MFCD09802058
• PubChem SID: 164309958
• PubChem CID: 17535121

CALCULATED PROPERTIES

• Acid pKa: 10.48832
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8637792
• LogD (pH = 7.4): 1.8634298
• Log P: 1.8637837
• Molar Refractivity: 68.2471 cm^3
• Polarizability: 22.621792 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.36

Product Information

• Purity: 95%