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

• ChemBase ID: 288472
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: OC(=O)Cc1ncc(cc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O4/c10-7(11)3-5-1-2-6(4-8-5)9(12)13/h1-2,4H,3H2,(H,10,11)
• InChIKey: BAENMNORNKLBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-nitropyridin-2-yl)acetic acid
• IUPAC Traditional name: (5-nitropyridin-2-yl)acetic acid
• Synonyms: 5-Nitropyridine-2-acetic acid

Database IDs

• CAS Number: 1214328-73-0
• PubChem SID: 180674003
• PubChem CID: 21262717

CALCULATED PROPERTIES

• Acid pKa: 2.7769792
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.942066
• LogD (pH = 7.4): -2.7766826
• Log P: 0.7191562
• Molar Refractivity: 41.1572 cm^3
• Polarizability: 15.677356 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%