2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]acetonitrile

• ChemBase ID: 269144
• Molecular Formular: C10H8N2OS
• Molecular Mass: 204.24832
• Monoisotopic Mass: 204.03573389
• SMILES: c1(nc(c(o1)C)CC#N)c1sccc1
• Canonical SMILES: N#CCc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C10H8N2OS/c1-7-8(4-5-11)12-10(13-7)9-3-2-6-14-9/h2-3,6H,4H2,1H3
• InChIKey: KOYCQWXFCNCUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]acetonitrile
• IUPAC Traditional name: 2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]acetonitrile
• Synonyms: 2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]acetonitrile

Database IDs

• MDL Number: MFCD09883483
• PubChem SID: 164325054
• PubChem CID: 22261242

CALCULATED PROPERTIES

• Acid pKa: 10.47506
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9981596
• LogD (pH = 7.4): 1.9977994
• Log P: 1.9981643
• Molar Refractivity: 63.8235 cm^3
• Polarizability: 20.5631 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.685

Product Information

• Purity: 95%