N-benzyl-2-[(2-bromopyridin-3-yl)oxy]acetamide

• ChemBase ID: 37032
• Molecular Formular: C14H13BrN2O2
• Molecular Mass: 321.16922
• Monoisotopic Mass: 320.01603967
• SMILES: c1cnc(c(c1)OCC(=O)NCc1ccccc1)Br
• Canonical SMILES: O=C(COc1cccnc1Br)NCc1ccccc1
• InChI: InChI=1S/C14H13BrN2O2/c15-14-12(7-4-8-16-14)19-10-13(18)17-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,17,18)
• InChIKey: HHEHPUXMWUHWRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[(2-bromopyridin-3-yl)oxy]acetamide
• IUPAC Traditional name: N-benzyl-2-[(2-bromopyridin-3-yl)oxy]acetamide
• Synonyms: N-Benzyl-2-[(2-bromopyridin-3-yl)oxy]acetamide

Database IDs

• MDL Number: MFCD12028072
• PubChem SID: 161000339
• PubChem CID: 11131044

CALCULATED PROPERTIES

• Acid pKa: 13.02812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1913466
• LogD (pH = 7.4): 2.1913655
• Log P: 2.1913667
• Molar Refractivity: 76.2454 cm^3
• Polarizability: 29.282518 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false