tert-butyl N-(5-nitropyridin-2-yl)carbamate

• ChemBase ID: 293005
• Molecular Formular: C10H13N3O4
• Molecular Mass: 239.22792
• Monoisotopic Mass: 239.09060591
• SMILES: CC(C)(C)OC(=O)Nc1ncc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C10H13N3O4/c1-10(2,3)17-9(14)12-8-5-4-7(6-11-8)13(15)16/h4-6H,1-3H3,(H,11,12,14)
• InChIKey: WIRMJKZHSYNQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 161117-88-0
• PubChem SID: 180678536
• PubChem CID: 11064480

CALCULATED PROPERTIES

• Acid pKa: 12.661334
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2009761
• LogD (pH = 7.4): 2.200974
• Log P: 2.2009764
• Molar Refractivity: 60.8273 cm^3
• Polarizability: 22.513342 Å^3
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%