2-bromo-N-(1,3-thiazol-2-yl)butanamide

• ChemBase ID: 307838
• Molecular Formular: C7H9BrN2OS
• Molecular Mass: 249.12816
• Monoisotopic Mass: 247.96189592
• SMILES: N(c1nccs1)C(=O)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1nccs1)Br
• InChI: InChI=1S/C7H9BrN2OS/c1-2-5(8)6(11)10-7-9-3-4-12-7/h3-5H,2H2,1H3,(H,9,10,11)
• InChIKey: AKJINHVPVKYWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 116200-99-8
• MDL Number: MFCD08670219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3681204
• LogD (pH = 7.4): 2.3678777
• Log P: 2.3681247
• Molar Refractivity: 52.3573 cm^3
• Polarizability: 19.6248 Å^3
• Polar Surface Area: 41.99 Å^2