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

• ChemBase ID: 48538
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: C(=O)(N1C(C)CCCC1)c1c(nccc1)Cl
• Canonical SMILES: CC1CCCCN1C(=O)c1cccnc1Cl
• InChI: InChI=1S/C12H15ClN2O/c1-9-5-2-3-8-15(9)12(16)10-6-4-7-14-11(10)13/h4,6-7,9H,2-3,5,8H2,1H3
• InChIKey: FJJONAHGVJUXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(2-methylpiperidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-chloro-3-(2-methylpiperidine-1-carbonyl)pyridine
• Synonyms: (2-Chloro-3-pyridinyl)(2-methyl-1-piperidinyl)-methanone

Database IDs

• MDL Number: MFCD01344612
• PubChem SID: 162053301
• PubChem CID: 5227596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1447275
• LogD (pH = 7.4): 2.144729
• Log P: 2.144729
• Molar Refractivity: 65.1998 cm^3
• Polarizability: 24.548115 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false