tert-butyl N-[(5-acetyl-6-methylpyridin-2-yl)methyl]carbamate

• ChemBase ID: 243976
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: c1(c(nc(cc1)CNC(=O)OC(C)(C)C)C)C(=O)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(c(n1)C)C(=O)C
• InChI: InChI=1S/C14H20N2O3/c1-9-12(10(2)17)7-6-11(16-9)8-15-13(18)19-14(3,4)5/h6-7H,8H2,1-5H3,(H,15,18)
• InChIKey: VYLMXAGMXNQEFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(5-acetyl-6-methylpyridin-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(5-acetyl-6-methylpyridin-2-yl)methyl]carbamate
• Synonyms: tert-butyl N-[(5-acetyl-6-methylpyridin-2-yl)methyl]carbamate

Database IDs

• MDL Number: MFCD22628416
• PubChem SID: 164299886
• PubChem CID: 71757384

CALCULATED PROPERTIES

• Acid pKa: 13.751072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1359106
• LogD (pH = 7.4): 1.1438267
• Log P: 1.1439288
• Molar Refractivity: 71.7196 cm^3
• Polarizability: 27.89483 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 1.684

Product Information

• Purity: 95%