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

• ChemBase ID: 37550
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: C(C)(C)(C)OC(=O)N(Cc1c(cccc1)O)CCO
• Canonical SMILES: OCCN(C(=O)OC(C)(C)C)Cc1ccccc1O
• InChI: InChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15(8-9-16)10-11-6-4-5-7-12(11)17/h4-7,16-17H,8-10H2,1-3H3
• InChIKey: CFFJQVJUCSKTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028206
• PubChem SID: 161000857
• PubChem CID: 25220568

CALCULATED PROPERTIES

• Acid pKa: 9.226424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8210393
• LogD (pH = 7.4): 1.8147306
• Log P: 1.8211204
• Molar Refractivity: 72.5743 cm^3
• Polarizability: 28.20051 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