tert-butyl N-(3-formylpyridin-4-yl)carbamate

• ChemBase ID: 90793
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: n1cc(c(cc1)NC(=O)OC(C)(C)C)C=O
• Canonical SMILES: O=Cc1cnccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-4-5-12-6-8(9)7-14/h4-7H,1-3H3,(H,12,13,15)
• InChIKey: UFWCFTNUYXZYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-formylpyridin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-formylpyridin-4-yl)carbamate
• Synonyms: tert-Butyl (3-formylpyridin-4-yl)carbamate; 4-Aminopyridine-3-carboxaldehyde, 4-BOC protected 95%; tert-Butyl (3-formylpyridin-4-yl)carbamate; tert-butyl N-(3-formylpyridin-4-yl)carbamate; TERT-BUTYL 3-FORMYLPYRIDIN-4-YLCARBAMATE

Database IDs

• CAS Number: 116026-93-8
• MDL Number: MFCD01860246
• PubChem SID: 162077524
• PubChem CID: 819566

CALCULATED PROPERTIES

• Acid pKa: 12.175469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3681701
• LogD (pH = 7.4): 1.3788911
• Log P: 1.3790369
• Molar Refractivity: 60.7773 cm^3
• Polarizability: 22.458456 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.349

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%; 95+%; 98%