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

• ChemBase ID: 33512
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: C(=O)(c1c(nccc1)Cl)N1CCCC1
• Canonical SMILES: O=C(c1cccnc1Cl)N1CCCC1
• InChI: InChI=1S/C10H11ClN2O/c11-9-8(4-3-5-12-9)10(14)13-6-1-2-7-13/h3-5H,1-2,6-7H2
• InChIKey: ILYOSYIJGVKBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(pyrrolidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-chloro-3-(pyrrolidine-1-carbonyl)pyridine
• Synonyms: 2-chloro-3-(1-pyrrolidinylcarbonyl)pyridine; 2-Chloro-3-(pyrrolidin-1-ylcarbonyl)pyridine

Database IDs

• CAS Number: 60597-68-4
• MDL Number: MFCD01342311
• PubChem SID: 160996819
• PubChem CID: 3391430

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2835839
• LogD (pH = 7.4): 1.2835851
• Log P: 1.2835852
• Molar Refractivity: 56.18 cm^3
• Polarizability: 20.88208 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 0.861

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%