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

• ChemBase ID: 253662
• Molecular Formular: C12H10N2S
• Molecular Mass: 214.2862
• Monoisotopic Mass: 214.05646933
• SMILES: n1c(scc1CC#N)c1ccc(cc1)C
• Canonical SMILES: N#CCc1csc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C12H10N2S/c1-9-2-4-10(5-3-9)12-14-11(6-7-13)8-15-12/h2-5,8H,6H2,1H3
• InChIKey: CWGUGAWIKKKIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09376380
• PubChem SID: 164309572
• PubChem CID: 16227961

CALCULATED PROPERTIES

• Acid pKa: 11.083223
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2517524
• LogD (pH = 7.4): 3.2516873
• Log P: 3.2517776
• Molar Refractivity: 71.3241 cm^3
• Polarizability: 23.662992 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.505

Product Information

• Purity: 95%