4-(pyridin-4-yl)-2,3-dihydro-1,3-thiazol-2-one

• ChemBase ID: 266604
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: [nH]1c(=O)scc1c1ccncc1
• Canonical SMILES: O=c1scc([nH]1)c1ccncc1
• InChI: InChI=1S/C8H6N2OS/c11-8-10-7(5-12-8)6-1-3-9-4-2-6/h1-5H,(H,10,11)
• InChIKey: MFCQGYCYBMBYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-yl)-2,3-dihydro-1,3-thiazol-2-one
• IUPAC Traditional name: 4-(pyridin-4-yl)-3H-1,3-thiazol-2-one
• Synonyms: 4-(pyridin-4-yl)-2,3-dihydro-1,3-thiazol-2-one

Database IDs

• MDL Number: MFCD11220478
• PubChem SID: 164322514
• PubChem CID: 14096968

CALCULATED PROPERTIES

• Acid pKa: 10.165209
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34627432
• LogD (pH = 7.4): 0.44412577
• Log P: 0.44624153
• Molar Refractivity: 48.4577 cm^3
• Polarizability: 18.366032 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 303 - 305°C
• Hydrophobicity(logP): 0.775

Product Information

• Purity: 95%