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

• ChemBase ID: 72108
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: c1(nc2c(s1)cccc2)NC(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C10H9ClN2OS/c1-6(11)9(14)13-10-12-7-4-2-3-5-8(7)15-10/h2-6H,1H3,(H,12,13,14)
• InChIKey: PGMYTKVYVIGKNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26608-39-9
• MDL Number: MFCD06334630
• PubChem SID: 162037287
• PubChem CID: 3563388

CALCULATED PROPERTIES

• Acid pKa: 10.532981
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.141536
• LogD (pH = 7.4): 3.1412365
• Log P: 3.1415403
• Molar Refractivity: 60.7121 cm^3
• Polarizability: 24.190914 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.133

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%