tert-butyl N-(2,6-dichloropyridin-4-yl)carbamate

• ChemBase ID: 289381
• Molecular Formular: C10H12Cl2N2O2
• Molecular Mass: 263.12048
• Monoisotopic Mass: 262.02758299
• SMILES: O=C(OC(C)(C)C)Nc1cc(Cl)nc(Cl)c1
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)OC(C)(C)C
• InChI: InChI=1S/C10H12Cl2N2O2/c1-10(2,3)16-9(15)13-6-4-7(11)14-8(12)5-6/h4-5H,1-3H3,(H,13,14,15)
• InChIKey: DEEVITBIJFESEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2,6-dichloropyridin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2,6-dichloropyridin-4-yl)carbamate
• Synonyms: tert-Butyl (2,6-dichloropyridin-4-yl)carbamate

Database IDs

• CAS Number: 501907-61-5
• PubChem SID: 180674912
• PubChem CID: 45076485

CALCULATED PROPERTIES

• Acid pKa: 12.509848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3149781
• LogD (pH = 7.4): 3.314975
• Log P: 3.3149784
• Molar Refractivity: 65.9255 cm^3
• Polarizability: 24.50867 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%