tert-butyl N-[(2-chloropyridin-3-yl)methyl]carbamate

• ChemBase ID: 310024
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C(=O)(NCc1c(nccc1)Cl)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cccnc1Cl
• InChI: InChI=1S/C11H15ClN2O2/c1-11(2,3)16-10(15)14-7-8-5-4-6-13-9(8)12/h4-6H,7H2,1-3H3,(H,14,15)
• InChIKey: DNTHPLQSAWWVGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-chloropyridin-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-chloropyridin-3-yl)methyl]carbamate
• Synonyms: tert-butyl [(2-chloro-3-pyridinyl)methyl]carbamate

Database IDs

• MDL Number: MFCD20921643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1976502
• LogD (pH = 7.4): 2.1976604
• Log P: 2.1976612
• Molar Refractivity: 63.1136 cm^3
• Polarizability: 24.34841 Å^3
• Polar Surface Area: 51.22 Å^2