tert-butyl N-(5-formylpyridin-3-yl)carbamate

• ChemBase ID: 813964
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: N(C(=O)OC(C)(C)C)c1cncc(c1)C=O
• Canonical SMILES: O=Cc1cncc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-4-8(7-14)5-12-6-9/h4-7H,1-3H3,(H,13,15)
• InChIKey: YHDQFBOFYIYCLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-formylpyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-formylpyridin-3-yl)carbamate
• Synonyms: tert-butyl 5-formylpyridin-3-ylcarbamate

Database IDs

• CAS Number: 337904-94-6

CALCULATED PROPERTIES

• Acid pKa: 12.226586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3776795
• LogD (pH = 7.4): 1.3790137
• Log P: 1.3790369
• Molar Refractivity: 60.7773 cm^3
• Polarizability: 22.458433 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%