tert-butyl N-(5-bromo-2-chloropyridin-3-yl)carbamate

• ChemBase ID: 290216
• Molecular Formular: C10H12BrClN2O2
• Molecular Mass: 307.57148
• Monoisotopic Mass: 305.97706731
• SMILES: O=C(OC(C)(C)C)Nc1cc(Br)cnc1Cl
• Canonical SMILES: O=C(Nc1cc(Br)cnc1Cl)OC(C)(C)C
• InChI: InChI=1S/C10H12BrClN2O2/c1-10(2,3)16-9(15)14-7-4-6(11)5-13-8(7)12/h4-5H,1-3H3,(H,14,15)
• InChIKey: WHXZDMLRCAXMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-bromo-2-chloropyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-bromo-2-chloropyridin-3-yl)carbamate
• Synonyms: tert-Butyl (5-bromo-2-chloropyridin-3-yl)carbamate

Database IDs

• CAS Number: 193888-15-2
• PubChem SID: 180675747
• PubChem CID: 10870536

CALCULATED PROPERTIES

• Acid pKa: 11.800155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2595086
• LogD (pH = 7.4): 3.2594926
• Log P: 3.259509
• Molar Refractivity: 67.6822 cm^3
• Polarizability: 25.469397 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%