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

• ChemBase ID: 26946
• Molecular Formular: C9H7ClN2OS
• Molecular Mass: 226.68268
• Monoisotopic Mass: 225.99676153
• SMILES: c1(nc2c(s1)cccc2)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H7ClN2OS/c10-5-8(13)12-9-11-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12,13)
• InChIKey: CMUZFXFDVGLPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-yl)-2-chloroacetamide
• Synonyms: N-1,3-Benzothiazol-2-yl-2-chloroacetamide; N-Benzothiazol-2-yl-2-chloro-acetamide

Database IDs

• CAS Number: 3028-02-2
• MDL Number: MFCD00022860
• PubChem SID: 160990253
• PubChem CID: 919418

CALCULATED PROPERTIES

• Acid pKa: 10.565093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.572772
• LogD (pH = 7.4): 2.5724938
• Log P: 2.5727758
• Molar Refractivity: 56.2182 cm^3
• Polarizability: 22.355803 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Partition Coefficient: 2.04
• Hydrophobicity(logP): 2.604

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%