tert-butyl N-[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamate

• ChemBase ID: 44170
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: C(=O)(Nc1cc2cc(oc2cc1)CO)OC(C)(C)C
• Canonical SMILES: OCc1oc2c(c1)cc(cc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17NO4/c1-14(2,3)19-13(17)15-10-4-5-12-9(6-10)7-11(8-16)18-12/h4-7,16H,8H2,1-3H3,(H,15,17)
• InChIKey: RHNYRFCBBWKEPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamate
• Synonyms: tert-Butyl N-[2-(hydroxymethyl)-1-benzofuran-5-yl] carbamate; tert-butyl N-[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamate

Database IDs

• MDL Number: MFCD11553049
• PubChem SID: 162048933
• PubChem CID: 30772163

CALCULATED PROPERTIES

• Acid pKa: 12.841937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1959817
• LogD (pH = 7.4): 2.1959803
• Log P: 2.1959817
• Molar Refractivity: 71.8847 cm^3
• Polarizability: 28.256433 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99 °C; 97-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%