ethyl 3-amino-3-(3-hydroxyphenyl)propanoate

• ChemBase ID: 76571
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: NC(c1cc(ccc1)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1cccc(c1)O)N
• InChI: InChI=1S/C11H15NO3/c1-2-15-11(14)7-10(12)8-4-3-5-9(13)6-8/h3-6,10,13H,2,7,12H2,1H3
• InChIKey: PDADOBFUFCHAHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-3-(3-hydroxyphenyl)propanoate
• IUPAC Traditional name: ethyl 3-amino-3-(3-hydroxyphenyl)propanoate
• Synonyms: Ethyl 3-amino-3-(3-hydroxyphenyl)propanoate

Database IDs

• MDL Number: MFCD02110516
• PubChem SID: 162041475
• PubChem CID: 5013817

CALCULATED PROPERTIES

• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.486474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6224232
• LogD (pH = 7.4): -0.026589176
• Log P: 0.80577606
• Molar Refractivity: 56.4842 cm^3
• Polarizability: 22.430756 Å^3

PROPERTIES

Safety Information

• Storage Warning: Irritant