1-{4-[(4-chloropyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 243429
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: N1(C(=O)C)CCN(Cc2nccc(c2)Cl)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1nccc(c1)Cl
• InChI: InChI=1S/C12H16ClN3O/c1-10(17)16-6-4-15(5-7-16)9-12-8-11(13)2-3-14-12/h2-3,8H,4-7,9H2,1H3
• InChIKey: NMFXHVIIQDGGMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-chloropyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-chloropyridin-2-yl)methyl]piperazin-1-yl}ethanone
• Synonyms: 1-{4-[(4-chloropyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

Database IDs

• MDL Number: MFCD23143992
• PubChem SID: 164299339
• PubChem CID: 71683247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36648995
• LogD (pH = 7.4): 0.4552431
• Log P: 0.45650065
• Molar Refractivity: 67.0477 cm^3
• Polarizability: 26.209768 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.77

Product Information

• Purity: 95%