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

• ChemBase ID: 261813
• Molecular Formular: C12H10N2OS
• Molecular Mass: 230.2856
• Monoisotopic Mass: 230.05138395
• SMILES: n1c(csc1CC#N)c1ccc(cc1)OC
• Canonical SMILES: N#CCc1scc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C12H10N2OS/c1-15-10-4-2-9(3-5-10)11-8-16-12(14-11)6-7-13/h2-5,8H,6H2,1H3
• InChIKey: PVJHQECSHPIPKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00839066
• PubChem SID: 164317723
• PubChem CID: 2337310

CALCULATED PROPERTIES

• Acid pKa: 11.073717
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5806801
• LogD (pH = 7.4): 2.580593
• Log P: 2.5806851
• Molar Refractivity: 62.2579 cm^3
• Polarizability: 25.086296 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 2.026

Product Information

• Purity: 95%