tert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate

• ChemBase ID: 58582
• Molecular Formular: C14H20BrNO4
• Molecular Mass: 346.2169
• Monoisotopic Mass: 345.05757013
• SMILES: c1(ccc(c(c1)CN(CCO)C(=O)OC(C)(C)C)O)Br
• Canonical SMILES: OCCN(C(=O)OC(C)(C)C)Cc1cc(Br)ccc1O
• InChI: InChI=1S/C14H20BrNO4/c1-14(2,3)20-13(19)16(6-7-17)9-10-8-11(15)4-5-12(10)18/h4-5,8,17-18H,6-7,9H2,1-3H3
• InChIKey: YFNZPSVBCBMUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate
• IUPAC Traditional name: tert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate
• Synonyms: tert-Butyl (5-bromo-2-hydroxybenzyl)-(2-hydroxyethyl)carbamate

Database IDs

• MDL Number: MFCD15146525
• PubChem SID: 162063345
• PubChem CID: 46318386

CALCULATED PROPERTIES

• Acid pKa: 8.780813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.589647
• LogD (pH = 7.4): 2.5722804
• Log P: 2.589873
• Molar Refractivity: 80.1971 cm^3
• Polarizability: 31.066174 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false