1-(1,3-thiazol-2-yl)butane-1,3-dione

• ChemBase ID: 242545
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: c1(nccs1)C(=O)CC(=O)C
• Canonical SMILES: CC(=O)CC(=O)c1nccs1
• InChI: InChI=1S/C7H7NO2S/c1-5(9)4-6(10)7-8-2-3-11-7/h2-3H,4H2,1H3
• InChIKey: RSEUHUWMELAQBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-2-yl)butane-1,3-dione
• IUPAC Traditional name: 1-(1,3-thiazol-2-yl)butane-1,3-dione
• Synonyms: 1-(1,3-thiazol-2-yl)butane-1,3-dione

Database IDs

• MDL Number: MFCD21120568
• PubChem SID: 164298455
• PubChem CID: 64993402

CALCULATED PROPERTIES

• Acid pKa: 7.323944
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7826236
• LogD (pH = 7.4): 0.44870275
• Log P: 0.789085
• Molar Refractivity: 41.0416 cm^3
• Polarizability: 15.702129 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.216

Product Information

• Purity: 95%