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

• ChemBase ID: 62099
• Molecular Formular: C15H21BrN2O
• Molecular Mass: 325.24404
• Monoisotopic Mass: 324.0837253
• SMILES: N1(C(=O)C(C)(C)C)CC(Cc2nc(Br)ccc2)CC1
• Canonical SMILES: Brc1cccc(n1)CC1CCN(C1)C(=O)C(C)(C)C
• InChI: InChI=1S/C15H21BrN2O/c1-15(2,3)14(19)18-8-7-11(10-18)9-12-5-4-6-13(16)17-12/h4-6,11H,7-10H2,1-3H3
• InChIKey: YZJKCPMJLYOWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691647
• PubChem SID: 162027838
• PubChem CID: 66510065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1962466
• LogD (pH = 7.4): 3.1962612
• Log P: 3.1962614
• Molar Refractivity: 80.5546 cm^3
• Polarizability: 31.123924 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false