4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile

• ChemBase ID: 262571
• Molecular Formular: C12H7N3S
• Molecular Mass: 225.26908
• Monoisotopic Mass: 225.03606824
• SMILES: n1c(csc1CC#N)c1ccc(C#N)cc1
• Canonical SMILES: N#CCc1scc(n1)c1ccc(cc1)C#N
• InChI: InChI=1S/C12H7N3S/c13-6-5-12-15-11(8-16-12)10-3-1-9(7-14)2-4-10/h1-4,8H,5H2
• InChIKey: SVCITPHNDXGZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01765123
• PubChem SID: 164318481
• PubChem CID: 2742456

CALCULATED PROPERTIES

• Acid pKa: 11.071778
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5944476
• LogD (pH = 7.4): 2.59436
• Log P: 2.5944526
• Molar Refractivity: 61.5163 cm^3
• Polarizability: 24.403778 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.455

Product Information

• Purity: 95%