1-{3-[(6-bromopyridin-2-yl)methyl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 62107
• Molecular Formular: C12H15BrN2O
• Molecular Mass: 283.1643
• Monoisotopic Mass: 282.03677511
• SMILES: N1(C(=O)C)CC(Cc2nc(Br)ccc2)CC1
• Canonical SMILES: CC(=O)N1CCC(C1)Cc1cccc(n1)Br
• InChI: InChI=1S/C12H15BrN2O/c1-9(16)15-6-5-10(8-15)7-11-3-2-4-12(13)14-11/h2-4,10H,5-8H2,1H3
• InChIKey: IPSNMHAHQIPFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(6-bromopyridin-2-yl)methyl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(6-bromopyridin-2-yl)methyl]pyrrolidin-1-yl}ethanone
• Synonyms: 1-[3-(6-Bromo-pyridin-2-ylmethyl)-pyrrolidin-1-yl]-ethanone

Database IDs

• MDL Number: MFCD19691506
• PubChem SID: 162027846
• PubChem CID: 66509949

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3967129
• LogD (pH = 7.4): 1.3967247
• Log P: 1.3967249
• Molar Refractivity: 66.8522 cm^3
• Polarizability: 25.653023 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