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

• ChemBase ID: 289229
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: CC(C)(C)OC(=O)Nc1nc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-6-4-5-8(7-14)12-9/h4-7H,1-3H3,(H,12,13,15)
• InChIKey: BNLOFXUVYJUBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-formylpyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-formylpyridin-2-yl)carbamate
• Synonyms: tert-Butyl (6-formylpyridin-2-yl)carbamate; tert-butyl 6-formylpyridin-2-ylcarbamate

Database IDs

• CAS Number: 956523-98-1
• PubChem SID: 180674760
• PubChem CID: 17832129

CALCULATED PROPERTIES

• Acid pKa: 12.8585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6478736
• LogD (pH = 7.4): 2.648034
• Log P: 2.6480374
• Molar Refractivity: 60.7056 cm^3
• Polarizability: 22.465769 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%