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

• ChemBase ID: 814417
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: N(C(=O)OC(C)(C)C)c1cc(ncc1)C=O
• Canonical SMILES: O=Cc1nccc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-8-4-5-12-9(6-8)7-14/h4-7H,1-3H3,(H,12,13,15)
• InChIKey: XLFQEAUCYICLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196151-92-4

CALCULATED PROPERTIES

• Acid pKa: 12.646231
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0506003
• LogD (pH = 7.4): 2.05354
• Log P: 2.05358
• Molar Refractivity: 60.3921 cm^3
• Polarizability: 22.461517 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%