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

• ChemBase ID: 271193
• Molecular Formular: C9H8Cl2N2OS
• Molecular Mass: 263.14362
• Monoisotopic Mass: 261.97343925
• SMILES: c1(nc2c(s1)cccc2)NC(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)Nc1nc2c(s1)cccc2.Cl
• InChI: InChI=1S/C9H7ClN2OS.ClH/c10-5-8(13)12-9-11-6-3-1-2-4-7(6)14-9;/h1-4H,5H2,(H,11,12,13);1H
• InChIKey: CXLNKIFVGQZLQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-yl)-2-chloroacetamide hydrochloride
• IUPAC Traditional name: N-(1,3-benzothiazol-2-yl)-2-chloroacetamide hydrochloride
• Synonyms: N-(1,3-benzothiazol-2-yl)-2-chloroacetamide hydrochloride

Database IDs

• MDL Number: MFCD17977100
• PubChem SID: 164327103
• PubChem CID: 50988460

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: 209 - 211°C
• Hydrophobicity(logP): 2.604

Product Information

• Purity: 95%