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

• ChemBase ID: 229137
• Molecular Formular: C13H12N2O2S
• Molecular Mass: 260.31158
• Monoisotopic Mass: 260.06194863
• SMILES: n1c(csc1CC#N)c1cc(c(cc1)OC)OC
• Canonical SMILES: N#CCc1scc(n1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C13H12N2O2S/c1-16-11-4-3-9(7-12(11)17-2)10-8-18-13(15-10)5-6-14/h3-4,7-8H,5H2,1-2H3
• InChIKey: NQABLEQOUYIUJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150296
• PubChem SID: 164285047
• PubChem CID: 2384798

CALCULATED PROPERTIES

• Acid pKa: 11.072092
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.423009
• LogD (pH = 7.4): 2.4229214
• Log P: 2.4230137
• Molar Refractivity: 68.7211 cm^3
• Polarizability: 27.60849 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.74

Product Information

• Purity: 95%