tert-butyl N-(6-nitropyridin-2-yl)carbamate hydrochloride

• ChemBase ID: 292815
• Molecular Formular: C10H14ClN3O4
• Molecular Mass: 275.68886
• Monoisotopic Mass: 275.06728362
• SMILES: Cl.CC(C)(C)OC(=O)Nc1nc(ccc1)[N+](=O)[O-]
• Canonical SMILES: O=C(Nc1cccc(n1)[N+](=O)[O-])OC(C)(C)C.Cl
• InChI: InChI=1S/C10H13N3O4.ClH/c1-10(2,3)17-9(14)12-7-5-4-6-8(11-7)13(15)16;/h4-6H,1-3H3,(H,11,12,14);1H
• InChIKey: JOINNBPKEVVAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-nitropyridin-2-yl)carbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-(6-nitropyridin-2-yl)carbamate hydrochloride
• Synonyms: tert-Butyl (6-nitropyridin-2-yl)carbamate hydrochloride

Database IDs

• CAS Number: 1258640-05-9
• PubChem SID: 180678346
• PubChem CID: 70700974

CALCULATED PROPERTIES

• Acid pKa: 12.706892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7954338
• LogD (pH = 7.4): 2.7954319
• Log P: 2.7954338
• Molar Refractivity: 61.1408 cm^3
• Polarizability: 22.521936 Å^3
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%