tert-butyl N-[6-(chloromethyl)pyridin-2-yl]carbamate

• ChemBase ID: 814921
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: N(C(=O)OC(C)(C)C)c1nc(ccc1)CCl
• Canonical SMILES: ClCc1cccc(n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15ClN2O2/c1-11(2,3)16-10(15)14-9-6-4-5-8(7-12)13-9/h4-6H,7H2,1-3H3,(H,13,14,15)
• InChIKey: LXYVNUSGHHMEDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[6-(chloromethyl)pyridin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[6-(chloromethyl)pyridin-2-yl]carbamate
• Synonyms: tert-butyl 6-(chloromethyl)pyridin-2-ylcarbamate

Database IDs

• CAS Number: 1060801-25-3

CALCULATED PROPERTIES

• Acid pKa: 12.892511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9291012
• LogD (pH = 7.4): 2.929697
• Log P: 2.929706
• Molar Refractivity: 63.8515 cm^3
• Polarizability: 24.229362 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%