N-[6-(4-bromophenoxy)pyridin-3-yl]-2-chloroacetamide

• ChemBase ID: 267049
• Molecular Formular: C13H10BrClN2O2
• Molecular Mass: 341.5877
• Monoisotopic Mass: 339.96141725
• SMILES: n1c(Oc2ccc(Br)cc2)ccc(NC(=O)CCl)c1
• Canonical SMILES: ClCC(=O)Nc1ccc(nc1)Oc1ccc(cc1)Br
• InChI: InChI=1S/C13H10BrClN2O2/c14-9-1-4-11(5-2-9)19-13-6-3-10(8-16-13)17-12(18)7-15/h1-6,8H,7H2,(H,17,18)
• InChIKey: XHSGDRGREURYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-(4-bromophenoxy)pyridin-3-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[6-(4-bromophenoxy)pyridin-3-yl]-2-chloroacetamide
• Synonyms: N-[6-(4-bromophenoxy)pyridin-3-yl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD16040121
• PubChem SID: 164322959
• PubChem CID: 47002916

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.459037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3941095
• LogD (pH = 7.4): 3.3941212
• Log P: 3.394125
• Molar Refractivity: 77.6944 cm^3
• Polarizability: 29.359941 Å^3
• Polar Surface Area: 51.22 Å^2

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 4.066

Product Information

• Purity: 95%