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

• ChemBase ID: 33511
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: C(=O)(c1c(nccc1)Cl)N1CCCCC1
• Canonical SMILES: O=C(c1cccnc1Cl)N1CCCCC1
• InChI: InChI=1S/C11H13ClN2O/c12-10-9(5-4-6-13-10)11(15)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2
• InChIKey: PHTPEDJMJRDQMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(piperidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-chloro-3-(piperidine-1-carbonyl)pyridine
• Synonyms: 2-chloro-3-[(piperidin-1-yl)carbonyl]pyridine; 2-chloro-3-(1-piperidinylcarbonyl)pyridine; 2-Chloro-3-(piperidin-1-ylcarbonyl)pyridine; 2-Chloro-3-(piperidin-1-ylcarbonyl)pyridine; 1-(2-Chloronicotinoyl)piperidine; 1-(2-氯烟酰基)哌啶

Database IDs

• CAS Number: 56149-33-8
• EC Number: 243-367-4
• MDL Number: MFCD03387556
• PubChem SID: 160996818
• PubChem CID: 4584285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7281525
• LogD (pH = 7.4): 1.7281538
• Log P: 1.7281538
• Molar Refractivity: 60.781 cm^3
• Polarizability: 22.714157 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-62°C; 67 - 69°C
• Hydrophobicity(logP): 1.42

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%