N-(5-bromopyridin-2-yl)-2-chloroacetamide

• ChemBase ID: 26973
• Molecular Formular: C7H6BrClN2O
• Molecular Mass: 249.49234
• Monoisotopic Mass: 247.9352025
• SMILES: N(c1ncc(Br)cc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cn1)Br
• InChI: InChI=1S/C7H6BrClN2O/c8-5-1-2-6(10-4-5)11-7(12)3-9/h1-2,4H,3H2,(H,10,11,12)
• InChIKey: OVIDBGFJVRQUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromopyridin-2-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(5-bromopyridin-2-yl)-2-chloroacetamide
• Synonyms: N-(5-bromo-2-pyridinyl)-2-chloroacetamide; N-(5-Bromopyridin-2-yl)-2-chloroacetamide

Database IDs

• CAS Number: 141454-61-7
• MDL Number: MFCD00461174
• PubChem SID: 160990280
• PubChem CID: 7342289

CALCULATED PROPERTIES

• Acid pKa: 11.814529
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8935902
• LogD (pH = 7.4): 1.8938187
• Log P: 1.8938377
• Molar Refractivity: 51.4536 cm^3
• Polarizability: 19.188362 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.083

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%