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

• ChemBase ID: 62106
• Molecular Formular: C13H17BrN2O2
• Molecular Mass: 313.19028
• Monoisotopic Mass: 312.04733979
• SMILES: N1(C(=O)COC)CC(Cc2nc(Br)ccc2)CC1
• Canonical SMILES: COCC(=O)N1CCC(C1)Cc1cccc(n1)Br
• InChI: InChI=1S/C13H17BrN2O2/c1-18-9-13(17)16-6-5-10(8-16)7-11-3-2-4-12(14)15-11/h2-4,10H,5-9H2,1H3
• InChIKey: QWPQOXOZIAOBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691648
• PubChem SID: 162027845
• PubChem CID: 66510070

CALCULATED PROPERTIES

• Acid pKa: 19.834417
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2225921
• LogD (pH = 7.4): 1.2226032
• Log P: 1.2226033
• Molar Refractivity: 73.3056 cm^3
• Polarizability: 28.226164 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false