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

• ChemBase ID: 299586
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: CC1CCCN(C1)C(=O)c1ccnc(c1)Cl
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C12H15ClN2O/c1-9-3-2-6-15(8-9)12(16)10-4-5-14-11(13)7-10/h4-5,7,9H,2-3,6,8H2,1H3
• InChIKey: PUQGZFKUNICEDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(3-methylpiperidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-chloro-4-(3-methylpiperidine-1-carbonyl)pyridine
• Synonyms: 1-(2-Chloro-4-pyridylcarbonyl)-3-methylpiperidine

Database IDs

• CAS Number: 1019466-21-7
• MDL Number: MFCD11128620
• PubChem SID: 180685117
• PubChem CID: 43176368

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.093126
• LogD (pH = 7.4): 2.0931265
• Log P: 2.0931265
• Molar Refractivity: 65.2526 cm^3
• Polarizability: 24.532846 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-62
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%