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

• ChemBase ID: 801341
• Molecular Formular: C10H12BrClN2O2
• Molecular Mass: 307.57148
• Monoisotopic Mass: 305.97706731
• SMILES: N(C(=O)OC(C)(C)C)c1ncc(c(c1)Cl)Br
• Canonical SMILES: O=C(Nc1ncc(c(c1)Cl)Br)OC(C)(C)C
• InChI: InChI=1S/C10H12BrClN2O2/c1-10(2,3)16-9(15)14-8-4-7(12)6(11)5-13-8/h4-5H,1-3H3,(H,13,14,15)
• InChIKey: DCUGQFAITQNZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.828616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6337738
• LogD (pH = 7.4): 3.6337876
• Log P: 3.6337893
• Molar Refractivity: 66.9344 cm^3
• Polarizability: 25.422249 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%