1-{3-[(6-chloropyridin-3-yl)methyl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 62115
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: N1(C(=O)C)CC(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: CC(=O)N1CCC(C1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C12H15ClN2O/c1-9(16)15-5-4-11(8-15)6-10-2-3-12(13)14-7-10/h2-3,7,11H,4-6,8H2,1H3
• InChIKey: YNSZOJHWJQAAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(6-chloropyridin-3-yl)methyl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(6-chloropyridin-3-yl)methyl]pyrrolidin-1-yl}ethanone
• Synonyms: 1-[3-(6-Chloro-pyridin-3-ylmethyl)-pyrrolidin-1-yl]-ethanone

Database IDs

• MDL Number: MFCD19691510
• PubChem SID: 162027854
• PubChem CID: 66509961

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3727438
• LogD (pH = 7.4): 1.372756
• Log P: 1.3727561
• Molar Refractivity: 64.6771 cm^3
• Polarizability: 24.739628 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false