4-[2-(2-methyl-1H-imidazol-4-yl)-1,3-thiazol-4-yl]pyridine

• ChemBase ID: 237148
• Molecular Formular: C12H10N4S
• Molecular Mass: 242.2996
• Monoisotopic Mass: 242.06261734
• SMILES: c1(c2nc(cs2)c2ccncc2)nc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(n1)c1scc(n1)c1ccncc1
• InChI: InChI=1S/C12H10N4S/c1-8-14-6-10(15-8)12-16-11(7-17-12)9-2-4-13-5-3-9/h2-7H,1H3,(H,14,15)
• InChIKey: ZWHIXHLAYCBALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methyl-1H-imidazol-4-yl)-1,3-thiazol-4-yl]pyridine
• IUPAC Traditional name: 4-[2-(2-methyl-1H-imidazol-4-yl)-1,3-thiazol-4-yl]pyridine
• Synonyms: 4-[2-(2-methyl-1H-imidazol-4-yl)-1,3-thiazol-4-yl]pyridine

Database IDs

• MDL Number: MFCD22369899
• PubChem SID: 164293058
• PubChem CID: 71755878

CALCULATED PROPERTIES

• Acid pKa: 12.078076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4552368
• LogD (pH = 7.4): 1.8540465
• Log P: 1.8626572
• Molar Refractivity: 75.9988 cm^3
• Polarizability: 27.033318 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.932

Product Information

• Purity: 95%