4-chloro-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

• ChemBase ID: 123542
• Molecular Formular: C13H9ClN2OS
• Molecular Mass: 276.74136
• Monoisotopic Mass: 276.0124116
• SMILES: c1(nc(cs1)c1ccccc1)C(C#N)C(=O)CCl
• Canonical SMILES: N#CC(c1scc(n1)c1ccccc1)C(=O)CCl
• InChI: InChI=1S/C13H9ClN2OS/c14-6-12(17)10(7-15)13-16-11(8-18-13)9-4-2-1-3-5-9/h1-5,8,10H,6H2
• InChIKey: QAZFYODYDIQXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
• IUPAC Traditional name: 4-chloro-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
• Synonyms: 4-chloro-3-oxo-2-(4-phenylthiazol-2-yl)butanenitrile; 4-chloro-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

Database IDs

• MDL Number: MFCD06655322
• PubChem SID: 162217895
• PubChem CID: 4961905

CALCULATED PROPERTIES

• Acid pKa: 5.9580865
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2103677
• LogD (pH = 7.4): 1.8936749
• Log P: 3.3400044
• Molar Refractivity: 70.3907 cm^3
• Polarizability: 28.156687 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 1.386

Product Information

• Purity: 95%