2-chloro-1-[2-(piperidin-1-yl)-1,3-thiazol-5-yl]ethan-1-one

• ChemBase ID: 250666
• Molecular Formular: C10H13ClN2OS
• Molecular Mass: 244.74102
• Monoisotopic Mass: 244.04371173
• SMILES: c1(sc(cn1)C(=O)CCl)N1CCCCC1
• Canonical SMILES: ClCC(=O)c1cnc(s1)N1CCCCC1
• InChI: InChI=1S/C10H13ClN2OS/c11-6-8(14)9-7-12-10(15-9)13-4-2-1-3-5-13/h7H,1-6H2
• InChIKey: IPYQAOGETYUVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2-(piperidin-1-yl)-1,3-thiazol-5-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2-(piperidin-1-yl)-1,3-thiazol-5-yl]ethanone
• Synonyms: 2-chloro-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)ethanone

Database IDs

• MDL Number: MFCD06357887
• PubChem SID: 164306576
• PubChem CID: 2512693

CALCULATED PROPERTIES

• Acid pKa: 14.136105
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5020905
• LogD (pH = 7.4): 2.5021288
• Log P: 2.5021293
• Molar Refractivity: 62.2504 cm^3
• Polarizability: 23.376368 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.34

Product Information

• Purity: 95%