2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]acetonitrile

• ChemBase ID: 116128
• Molecular Formular: C13H8N2OS
• Molecular Mass: 240.28042
• Monoisotopic Mass: 240.03573389
• SMILES: c1(c2oc3c(c2)cccc3)nc(sc1)CC#N
• Canonical SMILES: N#CCc1scc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C13H8N2OS/c14-6-5-13-15-10(8-17-13)12-7-9-3-1-2-4-11(9)16-12/h1-4,7-8H,5H2
• InChIKey: CMNZBWIIQAXJSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06380513
• PubChem SID: 162101215
• PubChem CID: 2468591

CALCULATED PROPERTIES

• Acid pKa: 11.016648
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8174787
• LogD (pH = 7.4): 2.817376
• Log P: 2.8174808
• Molar Refractivity: 64.5133 cm^3
• Polarizability: 26.986877 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.845

Product Information

• Purity: 95+%