tert-butyl N-[2-(5-hydroxy-2-methoxyphenoxy)ethyl]carbamate

• ChemBase ID: 162594
• Molecular Formular: C14H21NO5
• Molecular Mass: 283.32024
• Monoisotopic Mass: 283.14197278
• SMILES: c1(ccc(cc1OCCNC(=O)OC(C)(C)C)O)OC
• Canonical SMILES: COc1ccc(cc1OCCNC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C14H21NO5/c1-14(2,3)20-13(17)15-7-8-19-12-9-10(16)5-6-11(12)18-4/h5-6,9,16H,7-8H2,1-4H3,(H,15,17)
• InChIKey: SXJBKMFXDGMUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(5-hydroxy-2-methoxyphenoxy)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(5-hydroxy-2-methoxyphenoxy)ethyl]carbamate
• Synonyms: [2-(5-Hydroxy-2-methoxyphenoxy)ethyl]carbamic Acid 1,1-Dimethylethyl Ester; N-t-Boc-2-(5-hydroxy-2-methoxyphenoxy)-ethylamine

Database IDs

• CAS Number: 887353-57-3
• PubChem SID: 162256729
• PubChem CID: 3326907

CALCULATED PROPERTIES

• Acid pKa: 9.928062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0494354
• LogD (pH = 7.4): 2.0481734
• Log P: 2.0494516
• Molar Refractivity: 73.7881 cm^3
• Polarizability: 28.96658 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Orange Solid
• Melting Point: 73-75°C