N-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 239413
• Molecular Formular: C8H11BrN2OS
• Molecular Mass: 263.15474
• Monoisotopic Mass: 261.97754598
• SMILES: c1(sc(cn1)Br)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncc(s1)Br
• InChI: InChI=1S/C8H11BrN2OS/c1-8(2,3)6(12)11-7-10-4-5(9)13-7/h4H,1-3H3,(H,10,11,12)
• InChIKey: YXGIOMZEOSAJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD12148406
• PubChem SID: 164295323
• PubChem CID: 11173072

CALCULATED PROPERTIES

• Acid pKa: 10.667756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2882812
• LogD (pH = 7.4): 3.2880614
• Log P: 3.288284
• Molar Refractivity: 56.0878 cm^3
• Polarizability: 21.544971 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.533

Product Information

• Purity: 95%