tert-butyl N-(2-bromo-6-chloropyridin-3-yl)carbamate

• ChemBase ID: 65705
• Molecular Formular: C10H12BrClN2O2
• Molecular Mass: 307.57148
• Monoisotopic Mass: 305.97706731
• SMILES: c1c(nc(c(c1)NC(=O)OC(C)(C)C)Br)Cl
• Canonical SMILES: O=C(Nc1ccc(nc1Br)Cl)OC(C)(C)C
• InChI: InChI=1S/C10H12BrClN2O2/c1-10(2,3)16-9(15)13-6-4-5-7(12)14-8(6)11/h4-5H,1-3H3,(H,13,15)
• InChIKey: ZFFFXKCZHWHRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-bromo-6-chloropyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-bromo-6-chloropyridin-3-yl)carbamate
• Synonyms: tert-Butyl 2-bromo-6-chloropyridin-3-ylcarbamate; tert-Butyl (2-bromo-6-chloropyridin-3-yl)carbamate

Database IDs

• CAS Number: 1227958-32-8
• MDL Number: MFCD20039978
• PubChem SID: 162031444
• PubChem CID: 71299174

CALCULATED PROPERTIES

• Polarizability: 25.509218 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.939481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.465031
• LogD (pH = 7.4): 3.4650192
• Log P: 3.4650311
• Molar Refractivity: 68.5244 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%