tert-butyl N-(6-chloropyridin-2-yl)carbamate

• ChemBase ID: 247287
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: C(=O)(Nc1nc(Cl)ccc1)OC(C)(C)C
• Canonical SMILES: O=C(Nc1cccc(n1)Cl)OC(C)(C)C
• InChI: InChI=1S/C10H13ClN2O2/c1-10(2,3)15-9(14)13-8-6-4-5-7(11)12-8/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: UEYNRRQJJHZENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-chloropyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-chloropyridin-2-yl)carbamate
• Synonyms: tert-butyl N-(6-chloropyridin-2-yl)carbamate

Database IDs

• MDL Number: MFCD09030821
• PubChem SID: 164303197
• PubChem CID: 11253185

CALCULATED PROPERTIES

• Acid pKa: 12.851643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0852132
• LogD (pH = 7.4): 3.0852125
• Log P: 3.085214
• Molar Refractivity: 60.3729 cm^3
• Polarizability: 22.510565 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.838

Product Information

• Purity: 95%