tert-butyl N-[2-(6-bromopyridin-3-yl)propan-2-yl]carbamate

• ChemBase ID: 801338
• Molecular Formular: C13H19BrN2O2
• Molecular Mass: 315.20616
• Monoisotopic Mass: 314.06298986
• SMILES: N(C(=O)OC(C)(C)C)C(C)(C)c1cnc(cc1)Br
• Canonical SMILES: O=C(NC(c1ccc(nc1)Br)(C)C)OC(C)(C)C
• InChI: InChI=1S/C13H19BrN2O2/c1-12(2,3)18-11(17)16-13(4,5)9-6-7-10(14)15-8-9/h6-8H,1-5H3,(H,16,17)
• InChIKey: WOYXUGKXBQLLBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(6-bromopyridin-3-yl)propan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(6-bromopyridin-3-yl)propan-2-yl]carbamate
• Synonyms: TERT-BUTYL 1-(6-BROMOPYRIDIN-3-YL)-1-METHYLETHYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.996139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0448482
• LogD (pH = 7.4): 3.0448644
• Log P: 3.0448656
• Molar Refractivity: 74.7695 cm^3
• Polarizability: 28.926355 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%