1-{4-methyl-2-[(pyridin-3-yl)amino]-1,3-thiazol-5-yl}ethan-1-one

• ChemBase ID: 43407
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: c1(nc(c(s1)C(=O)C)C)Nc1cnccc1
• Canonical SMILES: CC(=O)c1sc(nc1C)Nc1cccnc1
• InChI: InChI=1S/C11H11N3OS/c1-7-10(8(2)15)16-11(13-7)14-9-4-3-5-12-6-9/h3-6H,1-2H3,(H,13,14)
• InChIKey: SPYVGOMXPCNTCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-methyl-2-[(pyridin-3-yl)amino]-1,3-thiazol-5-yl}ethan-1-one
• IUPAC Traditional name: 1-[4-methyl-2-(pyridin-3-ylamino)-1,3-thiazol-5-yl]ethanone
• Synonyms: 1-[4-Methyl-2-(3-pyridinylamino)-1,3-thiazol-5-yl]-1-ethanone

Database IDs

• MDL Number: MFCD09607949
• PubChem SID: 162048170
• PubChem CID: 24213835

CALCULATED PROPERTIES

• Acid pKa: 11.00367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1737905
• LogD (pH = 7.4): 1.356788
• Log P: 1.3599991
• Molar Refractivity: 61.8474 cm^3
• Polarizability: 23.469032 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210 °C; 208-210°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%