tert-butyl N-(2-formyl-1-benzofuran-5-yl)carbamate

• ChemBase ID: 44394
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: C(=O)(Nc1cc2cc(oc2cc1)C=O)OC(C)(C)C
• Canonical SMILES: O=Cc1oc2c(c1)cc(cc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H15NO4/c1-14(2,3)19-13(17)15-10-4-5-12-9(6-10)7-11(8-16)18-12/h4-8H,1-3H3,(H,15,17)
• InChIKey: DYYIRQNEAOZSBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-formyl-1-benzofuran-5-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-formyl-1-benzofuran-5-yl)carbamate
• Synonyms: tert-Butyl N-(2-formyl-1-benzofuran-5-yl)carbamate

Database IDs

• MDL Number: MFCD11841009
• PubChem SID: 162049157
• PubChem CID: 36995490

CALCULATED PROPERTIES

• Acid pKa: 12.910232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6758337
• LogD (pH = 7.4): 2.6758325
• Log P: 2.675834
• Molar Refractivity: 71.6528 cm^3
• Polarizability: 27.706036 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155 °C; 153-155°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%