3-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]pyridine

• ChemBase ID: 229983
• Molecular Formular: C14H7Cl3N2S
• Molecular Mass: 341.64278
• Monoisotopic Mass: 339.93955227
• SMILES: n1c(c2c(c(c(cc2)Cl)Cl)Cl)csc1c1cnccc1
• Canonical SMILES: Clc1ccc(c(c1Cl)Cl)c1csc(n1)c1cccnc1
• InChI: InChI=1S/C14H7Cl3N2S/c15-10-4-3-9(12(16)13(10)17)11-7-20-14(19-11)8-2-1-5-18-6-8/h1-7H
• InChIKey: ZVHJXPJIOKAMAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]pyridine
• IUPAC Traditional name: 3-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]pyridine
• Synonyms: 3-[4-(2,3,4-Trichloro-phenyl)-thiazol-2-yl]-pyridine

Database IDs

• MDL Number: MFCD03481657
• PubChem SID: 164285893
• PubChem CID: 2358632

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.272475
• LogD (pH = 7.4): 5.284194
• Log P: 5.284346
• Molar Refractivity: 93.3897 cm^3
• Polarizability: 34.11965 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.924

Product Information

• Purity: 95%