tert-butyl N-[(5-chloropyridin-2-yl)methyl]carbamate

• ChemBase ID: 293316
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: O=C(OC(C)(C)C)NCc1ncc(Cl)cc1
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cn1)Cl
• InChI: InChI=1S/C11H15ClN2O2/c1-11(2,3)16-10(15)14-7-9-5-4-8(12)6-13-9/h4-6H,7H2,1-3H3,(H,14,15)
• InChIKey: IKOORUXAVMEHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(5-chloropyridin-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(5-chloropyridin-2-yl)methyl]carbamate
• Synonyms: tert-Butyl ((5-chloropyridin-2-yl)methyl)carbamate

Database IDs

• CAS Number: 67938-77-6
• PubChem SID: 180678847
• PubChem CID: 71627129

CALCULATED PROPERTIES

• Acid pKa: 12.944608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.058685
• LogD (pH = 7.4): 2.0589514
• Log P: 2.0589557
• Molar Refractivity: 61.5301 cm^3
• Polarizability: 24.299406 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%