1-{2-[(pyridin-3-yl)amino]-1,3-thiazol-5-yl}ethan-1-one

• ChemBase ID: 43408
• Molecular Formular: C10H9N3OS
• Molecular Mass: 219.26296
• Monoisotopic Mass: 219.04663292
• SMILES: c1(sc(cn1)C(=O)C)Nc1cnccc1
• Canonical SMILES: CC(=O)c1cnc(s1)Nc1cccnc1
• InChI: InChI=1S/C10H9N3OS/c1-7(14)9-6-12-10(15-9)13-8-3-2-4-11-5-8/h2-6H,1H3,(H,12,13)
• InChIKey: HYNNFQPKDRDYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(pyridin-3-yl)amino]-1,3-thiazol-5-yl}ethan-1-one
• IUPAC Traditional name: 1-[2-(pyridin-3-ylamino)-1,3-thiazol-5-yl]ethanone
• Synonyms: 1-[2-(3-Pyridinylamino)-1,3-thiazol-5-yl]-1-ethanone

Database IDs

• MDL Number: MFCD09607950
• PubChem SID: 162048171
• PubChem CID: 24213836

CALCULATED PROPERTIES

• Acid pKa: 10.933403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0423604
• LogD (pH = 7.4): 1.2253983
• Log P: 1.2286289
• Molar Refractivity: 57.2559 cm^3
• Polarizability: 21.718033 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232 °C; 230-232°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%