tert-butyl N-(5-bromo-4-formylpyridin-2-yl)carbamate

• ChemBase ID: 801281
• Molecular Formular: C11H13BrN2O3
• Molecular Mass: 301.13652
• Monoisotopic Mass: 300.01095429
• SMILES: N(C(=O)OC(C)(C)C)c1ncc(c(c1)C=O)Br
• Canonical SMILES: O=Cc1cc(ncc1Br)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H13BrN2O3/c1-11(2,3)17-10(16)14-9-4-7(6-15)8(12)5-13-9/h4-6H,1-3H3,(H,13,14,16)
• InChIKey: PFFUYNROGVVDIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-bromo-4-formylpyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-bromo-4-formylpyridin-2-yl)carbamate
• Synonyms: TERT-BUTYL 5-BROMO-4-FORMYLPYRIDIN-2-YLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.834987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7422447
• LogD (pH = 7.4): 2.7422454
• Log P: 2.742247
• Molar Refractivity: 68.7136 cm^3
• Polarizability: 25.39461 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%