tert-butyl N-(2-methylpyridin-4-yl)carbamate

• ChemBase ID: 247427
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(Nc1cc(ncc1)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccnc(c1)C
• InChI: InChI=1S/C11H16N2O2/c1-8-7-9(5-6-12-8)13-10(14)15-11(2,3)4/h5-7H,1-4H3,(H,12,13,14)
• InChIKey: KWYQHZAEXXBEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-methylpyridin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-methylpyridin-4-yl)carbamate
• Synonyms: tert-butyl N-(2-methylpyridin-4-yl)carbamate

Database IDs

• MDL Number: MFCD15475057
• PubChem SID: 164303337
• PubChem CID: 66524347

CALCULATED PROPERTIES

• Acid pKa: 12.763512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4573858
• LogD (pH = 7.4): 1.791154
• Log P: 1.7979047
• Molar Refractivity: 58.7848 cm^3
• Polarizability: 22.294329 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.525

Product Information

• Purity: 95%