N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide

• ChemBase ID: 231075
• Molecular Formular: C9H6BrClN2OS
• Molecular Mass: 305.57874
• Monoisotopic Mass: 303.9072735
• SMILES: c1(nc2c(s1)cc(cc2)Br)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nc2c(s1)cc(cc2)Br
• InChI: InChI=1S/C9H6BrClN2OS/c10-5-1-2-6-7(3-5)15-9(12-6)13-8(14)4-11/h1-3H,4H2,(H,12,13,14)
• InChIKey: KXPBQZGBHBXROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
• Synonyms: N-(6-Bromo-benzothiazol-2-yl)-2-chloro-acetamide

Database IDs

• CAS Number: 3427-31-4
• MDL Number: MFCD03377727
• PubChem SID: 164286985
• PubChem CID: 2384252

CALCULATED PROPERTIES

• Acid pKa: 10.564794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3415248
• LogD (pH = 7.4): 3.3412464
• Log P: 3.3415287
• Molar Refractivity: 63.841 cm^3
• Polarizability: 25.267334 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 3.474

Product Information

• Purity: 95%