1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-chloroethan-1-one

• ChemBase ID: 251499
• Molecular Formular: C14H15ClN2OS
• Molecular Mass: 294.7997
• Monoisotopic Mass: 294.05936179
• SMILES: c1(nc2c(s1)cccc2)C1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCC(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H15ClN2OS/c15-9-13(18)17-7-5-10(6-8-17)14-16-11-3-1-2-4-12(11)19-14/h1-4,10H,5-9H2
• InChIKey: LVZAGDYURHUAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-chloroethanone
• Synonyms: 2-[1-(chloroacetyl)piperidin-4-yl]-1,3-benzothiazole

Database IDs

• MDL Number: MFCD07692298
• PubChem SID: 164307409
• PubChem CID: 7131794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4873104
• LogD (pH = 7.4): 2.4873993
• Log P: 2.4874005
• Molar Refractivity: 76.3201 cm^3
• Polarizability: 30.815687 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.94

Product Information

• Purity: 95%