2-chloro-3-(4-methylpiperidine-1-carbonyl)pyridine

• ChemBase ID: 48540
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: C(=O)(c1c(nccc1)Cl)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cccnc1Cl
• InChI: InChI=1S/C12H15ClN2O/c1-9-4-7-15(8-5-9)12(16)10-3-2-6-14-11(10)13/h2-3,6,9H,4-5,7-8H2,1H3
• InChIKey: KOHQTMKPQJEEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(4-methylpiperidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-chloro-3-(4-methylpiperidine-1-carbonyl)pyridine
• Synonyms: 2-chloro-3-[(4-methylpiperidin-1-yl)carbonyl]pyridine; (2-Chloro-3-pyridinyl)(4-methyl-1-piperidinyl)-methanone

Database IDs

• MDL Number: MFCD02325412
• PubChem SID: 162053303
• PubChem CID: 901013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0151715
• LogD (pH = 7.4): 2.015173
• Log P: 2.015173
• Molar Refractivity: 65.3296 cm^3
• Polarizability: 24.548132 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.968

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%