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

• ChemBase ID: 294609
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: O=C(OC(C)(C)C)Nc1nccc(C=O)c1
• Canonical SMILES: O=Cc1ccnc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-6-8(7-14)4-5-12-9/h4-7H,1-3H3,(H,12,13,15)
• InChIKey: KLQQTJMQHIOKJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-formylpyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-formylpyridin-2-yl)carbamate
• Synonyms: tert-Butyl (4-formylpyridin-2-yl)carbamate; TERT-BUTYL 4-FORMYLPYRIDIN-2-YLCARBAMATE

Database IDs

• CAS Number: 304873-65-2
• MDL Number: MFCD09757496
• PubChem SID: 180680140
• PubChem CID: 21306993

CALCULATED PROPERTIES

• Acid pKa: 12.845678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9734099
• LogD (pH = 7.4): 1.9734919
• Log P: 1.9734944
• Molar Refractivity: 61.0908 cm^3
• Polarizability: 22.46115 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%