1-(2-amino-5-bromopyridin-3-yl)ethan-1-one

• ChemBase ID: 814234
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: C(=O)(C)c1c(ncc(c1)Br)N
• Canonical SMILES: Brc1cnc(c(c1)C(=O)C)N
• InChI: InChI=1S/C7H7BrN2O/c1-4(11)6-2-5(8)3-10-7(6)9/h2-3H,1H3,(H2,9,10)
• InChIKey: SEKSQHBOPVONLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-bromopyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-5-bromopyridin-3-yl)ethanone
• Synonyms: 1-(2-amino-5-bromopyridin-3-yl)ethanone

Database IDs

• CAS Number: 1196154-61-6

CALCULATED PROPERTIES

• Acid pKa: 15.608323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4867939
• LogD (pH = 7.4): 1.4973685
• Log P: 1.4975051
• Molar Refractivity: 46.9406 cm^3
• Polarizability: 17.234983 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%