ethyl N-[2-(4-hydroxyphenyl)ethyl]carbamate

• ChemBase ID: 51813
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)(NCCc1ccc(cc1)O)OCC
• Canonical SMILES: CCOC(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C11H15NO3/c1-2-15-11(14)12-8-7-9-3-5-10(13)6-4-9/h3-6,13H,2,7-8H2,1H3,(H,12,14)
• InChIKey: PTGMINZYLYOVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
• IUPAC Traditional name: ethyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
• Synonyms: Ethyl N-[2-(4-hydroxyphenyl)ethyl]carbamate

Database IDs

• CAS Number: 70275-54-6
• MDL Number: MFCD02682912
• PubChem SID: 162056576
• PubChem CID: 2762412

CALCULATED PROPERTIES

• Acid pKa: 9.504586
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8790131
• LogD (pH = 7.4): 1.8756754
• Log P: 1.8790559
• Molar Refractivity: 57.0833 cm^3
• Polarizability: 22.049936 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%