4-[(2-chloropyridin-4-yl)methyl]piperazin-2-one

• ChemBase ID: 237449
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: N1(CC(=O)NCC1)Cc1cc(ncc1)Cl
• Canonical SMILES: O=C1NCCN(C1)Cc1ccnc(c1)Cl
• InChI: InChI=1S/C10H12ClN3O/c11-9-5-8(1-2-12-9)6-14-4-3-13-10(15)7-14/h1-2,5H,3-4,6-7H2,(H,13,15)
• InChIKey: BTSSYFDLWBWNGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloropyridin-4-yl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[(2-chloropyridin-4-yl)methyl]piperazin-2-one
• Synonyms: 4-[(2-chloropyridin-4-yl)methyl]piperazin-2-one

Database IDs

• MDL Number: MFCD16758281
• PubChem SID: 164293359
• PubChem CID: 60150323

CALCULATED PROPERTIES

• Acid pKa: 12.895434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16074847
• LogD (pH = 7.4): 0.2432181
• Log P: 0.24438383
• Molar Refractivity: 59.1444 cm^3
• Polarizability: 22.599102 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.835

Product Information

• Purity: 95%