tert-butyl 2-(5-nitropyridin-2-yl)acetate

• ChemBase ID: 293023
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: CC(C)(C)OC(=O)Cc1ncc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)Cc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O4/c1-11(2,3)17-10(14)6-8-4-5-9(7-12-8)13(15)16/h4-5,7H,6H2,1-3H3
• InChIKey: NMDXDNSQQMHSHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(5-nitropyridin-2-yl)acetate
• IUPAC Traditional name: tert-butyl 2-(5-nitropyridin-2-yl)acetate
• Synonyms: tert-Butyl 2-(5-nitropyridin-2-yl)acetate

Database IDs

• CAS Number: 790714-73-7
• PubChem SID: 180678554
• PubChem CID: 53419967

CALCULATED PROPERTIES

• Acid pKa: 19.860735
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9190097
• LogD (pH = 7.4): 1.9190099
• Log P: 1.9190099
• Molar Refractivity: 59.7319 cm^3
• Polarizability: 23.180954 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%