tert-butyl N-[(6-chloropyridin-3-yl)methyl]carbamate

• ChemBase ID: 57492
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C(=O)(NCc1cnc(Cl)cc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(nc1)Cl
• InChI: InChI=1S/C11H15ClN2O2/c1-11(2,3)16-10(15)14-7-8-4-5-9(12)13-6-8/h4-6H,7H2,1-3H3,(H,14,15)
• InChIKey: MGMROIDEKDNQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(6-chloropyridin-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(6-chloropyridin-3-yl)methyl]carbamate
• Synonyms: tert-butyl [(6-chloro-3-pyridinyl)methyl]carbamate; tert-Butyl [(6-chloropyridin-3-yl)methyl]carbamate

Database IDs

• CAS Number: 285119-72-4
• MDL Number: MFCD11974332
• PubChem SID: 162062255
• PubChem CID: 15449580

CALCULATED PROPERTIES

• Acid pKa: 13.28312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1976523
• LogD (pH = 7.4): 2.1976604
• Log P: 2.1976612
• Molar Refractivity: 63.1136 cm^3
• Polarizability: 24.344185 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false