ethyl 3-(3,5-diamino-4-hydroxyphenyl)propanoate

• ChemBase ID: 78737
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: O=C(CCc1cc(c(c(c1)N)O)N)OCC
• Canonical SMILES: CCOC(=O)CCc1cc(N)c(c(c1)N)O
• InChI: InChI=1S/C11H16N2O3/c1-2-16-10(14)4-3-7-5-8(12)11(15)9(13)6-7/h5-6,15H,2-4,12-13H2,1H3
• InChIKey: GHERLYBMMPYHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3,5-diamino-4-hydroxyphenyl)propanoate
• IUPAC Traditional name: ethyl 3-(3,5-diamino-4-hydroxyphenyl)propanoate
• Synonyms: ethyl 3-(3,5-diamino-4-hydroxyphenyl)propanoate

Database IDs

• MDL Number: MFCD00025282
• PubChem SID: 162043500
• PubChem CID: 2774200

CALCULATED PROPERTIES

• Acid pKa: 11.171812
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3918088
• LogD (pH = 7.4): 0.5934239
• Log P: 0.59684753
• Molar Refractivity: 62.866 cm^3
• Polarizability: 23.210571 Å^3
• Polar Surface Area: 98.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true