tert-butyl N-[2-(chloromethyl)pyridin-4-yl]carbamate

• ChemBase ID: 814418
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: N(C(=O)OC(C)(C)C)c1cc(ncc1)CCl
• Canonical SMILES: ClCc1nccc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15ClN2O2/c1-11(2,3)16-10(15)14-8-4-5-13-9(6-8)7-12/h4-6H,7H2,1-3H3,(H,13,14,15)
• InChIKey: VKOHIANYHBTMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(chloromethyl)pyridin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(chloromethyl)pyridin-4-yl]carbamate
• Synonyms: tert-butyl 2-(chloromethyl)pyridin-4-ylcarbamate

Database IDs

• CAS Number: 1196157-17-1

CALCULATED PROPERTIES

• Acid pKa: 12.715818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3243825
• LogD (pH = 7.4): 2.3351078
• Log P: 2.3352485
• Molar Refractivity: 63.538 cm^3
• Polarizability: 24.225082 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%