2-(5-bromo-3-nitropyridin-2-yl)acetic acid

• ChemBase ID: 807266
• Molecular Formular: C7H5BrN2O4
• Molecular Mass: 261.0296
• Monoisotopic Mass: 259.94326865
• SMILES: C(C(=O)O)c1ncc(cc1[N+](=O)[O-])Br
• Canonical SMILES: OC(=O)Cc1ncc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C7H5BrN2O4/c8-4-1-6(10(13)14)5(9-3-4)2-7(11)12/h1,3H,2H2,(H,11,12)
• InChIKey: AHKFSXYVQMEHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-3-nitropyridin-2-yl)acetic acid
• IUPAC Traditional name: (5-bromo-3-nitropyridin-2-yl)acetic acid
• Synonyms: (5-BROMO-3-NITRO-PYRIDIN-2-YL)-ACETIC ACID

Database IDs

• CAS Number: 886372-82-3

CALCULATED PROPERTIES

• Acid pKa: 2.1304767
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6534394
• LogD (pH = 7.4): -2.033731
• Log P: 1.4879088
• Molar Refractivity: 48.78 cm^3
• Polarizability: 18.782713 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%