tert-butyl N-[5-(chloromethyl)pyridin-3-yl]carbamate

• ChemBase ID: 813965
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: N(C(=O)OC(C)(C)C)c1cncc(c1)CCl
• Canonical SMILES: ClCc1cncc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15ClN2O2/c1-11(2,3)16-10(15)14-9-4-8(5-12)6-13-7-9/h4,6-7H,5H2,1-3H3,(H,14,15)
• InChIKey: SGOBVBFJIZKLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(chloromethyl)pyridin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(chloromethyl)pyridin-3-yl]carbamate
• Synonyms: tert-butyl 5-(chloromethyl)pyridin-3-ylcarbamate

Database IDs

• CAS Number: 1196153-37-3

CALCULATED PROPERTIES

• Acid pKa: 12.29618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.24229
• LogD (pH = 7.4): 2.2536244
• Log P: 2.2537766
• Molar Refractivity: 64.0602 cm^3
• Polarizability: 24.22521 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%