2-chloro-5-(4-methylpiperidine-1-carbonyl)pyridine

• ChemBase ID: 265245
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: C(=O)(N1CCC(CC1)C)c1cnc(cc1)Cl
• Canonical SMILES: CC1CCN(CC1)C(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C12H15ClN2O/c1-9-4-6-15(7-5-9)12(16)10-2-3-11(13)14-8-10/h2-3,8-9H,4-7H2,1H3
• InChIKey: HFUXHFSZHKPOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(4-methylpiperidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-chloro-5-(4-methylpiperidine-1-carbonyl)pyridine
• Synonyms: 2-chloro-5-[(4-methylpiperidin-1-yl)carbonyl]pyridine

Database IDs

• MDL Number: MFCD02656028
• PubChem SID: 164321155
• PubChem CID: 1535375

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.015172
• LogD (pH = 7.4): 2.015173
• Log P: 2.015173
• Molar Refractivity: 65.3296 cm^3
• Polarizability: 24.534843 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%