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

• ChemBase ID: 254519
• Molecular Formular: C9H6N2OS
• Molecular Mass: 190.22174
• Monoisotopic Mass: 190.02008382
• SMILES: c1(nc(co1)CC#N)c1sccc1
• Canonical SMILES: N#CCc1coc(n1)c1cccs1
• InChI: InChI=1S/C9H6N2OS/c10-4-3-7-6-12-9(11-7)8-2-1-5-13-8/h1-2,5-6H,3H2
• InChIKey: PKGUQPODFNOKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863289
• PubChem SID: 164310429
• PubChem CID: 26695420

CALCULATED PROPERTIES

• Acid pKa: 10.332198
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7985966
• LogD (pH = 7.4): 1.7980961
• Log P: 1.7986029
• Molar Refractivity: 58.6738 cm^3
• Polarizability: 18.805452 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.236

Product Information

• Purity: 95%