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

• ChemBase ID: 43557
• Molecular Formular: C11H10ClN3OS
• Molecular Mass: 267.7346
• Monoisotopic Mass: 267.02331064
• SMILES: c1(nc(c(s1)C(=O)C)C)Nc1ncc(Cl)cc1
• Canonical SMILES: Clc1ccc(nc1)Nc1nc(c(s1)C(=O)C)C
• InChI: InChI=1S/C11H10ClN3OS/c1-6-10(7(2)16)17-11(14-6)15-9-4-3-8(12)5-13-9/h3-5H,1-2H3,(H,13,14,15)
• InChIKey: AZOFXCSDLOLYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(5-chloropyridin-2-yl)amino]-4-methyl-1,3-thiazol-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[(5-chloropyridin-2-yl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone
• Synonyms: 1-{2-[(5-Chloro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl}-1-ethanone; 1-{2-[(5-Chloropyridin-2-yl)amino]-4-methyl-1,3-thiazol-5-yl}ethan-1-one; 5-Acetyl-2-[(5-chloropyridin-2-yl)amino]-4-methyl-1,3-thiazole

Database IDs

• MDL Number: MFCD09817443
• PubChem SID: 162048320
• PubChem CID: 24213844

CALCULATED PROPERTIES

• Acid pKa: 9.167058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5573885
• LogD (pH = 7.4): 2.5513072
• Log P: 2.5585012
• Molar Refractivity: 66.9657 cm^3
• Polarizability: 25.398836 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264 °C; 262-264°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%