2-chloro-5-[(2-methylpiperidin-1-yl)methyl]pyridine

• ChemBase ID: 264558
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: N1(Cc2cnc(Cl)cc2)C(C)CCCC1
• Canonical SMILES: CC1CCCCN1Cc1ccc(nc1)Cl
• InChI: InChI=1S/C12H17ClN2/c1-10-4-2-3-7-15(10)9-11-5-6-12(13)14-8-11/h5-6,8,10H,2-4,7,9H2,1H3
• InChIKey: GJJRFHPCKPHDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05256124
• PubChem SID: 164320468
• PubChem CID: 3711158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4607053
• LogD (pH = 7.4): 2.2025816
• Log P: 2.7881331
• Molar Refractivity: 64.8707 cm^3
• Polarizability: 25.03966 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.988

Product Information

• Purity: 95%