tert-butyl N-(3-nitropyridin-4-yl)carbamate

• ChemBase ID: 293007
• Molecular Formular: C10H13N3O4
• Molecular Mass: 239.22792
• Monoisotopic Mass: 239.09060591
• SMILES: CC(C)(C)OC(=O)Nc1c(cncc1)[N+](=O)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccncc1[N+](=O)[O-]
• InChI: InChI=1S/C10H13N3O4/c1-10(2,3)17-9(14)12-7-4-5-11-6-8(7)13(15)16/h4-6H,1-3H3,(H,11,12,14)
• InChIKey: OBEIOYAIAXCJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-nitropyridin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-nitropyridin-4-yl)carbamate
• Synonyms: tert-Butyl (3-nitropyridin-4-yl)carbamate

Database IDs

• CAS Number: 623562-22-1
• PubChem SID: 180678538
• PubChem CID: 10868370

CALCULATED PROPERTIES

• Acid pKa: 11.412744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6065153
• LogD (pH = 7.4): 1.6064786
• Log P: 1.6065187
• Molar Refractivity: 60.5138 cm^3
• Polarizability: 22.511532 Å^3
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%