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

• ChemBase ID: 802228
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: N(C(=O)OC(C)(C)C)c1ncc(cc1)C(=O)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cn1)C(=O)C
• InChI: InChI=1S/C12H16N2O3/c1-8(15)9-5-6-10(13-7-9)14-11(16)17-12(2,3)4/h5-7H,1-4H3,(H,13,14,16)
• InChIKey: VXJHAANTFMDWBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-acetylpyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-acetylpyridin-2-yl)carbamate
• Synonyms: TERT-BUTYL (5-ACETYLPYRIDIN-2-YL)CARBAMATE

Database IDs

• CAS Number: 207926-28-1

CALCULATED PROPERTIES

• Acid pKa: 12.804574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8183386
• LogD (pH = 7.4): 1.8186342
• Log P: 1.8186396
• Molar Refractivity: 64.9096 cm^3
• Polarizability: 24.292662 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%