3-amino-3-(3-ethoxyphenyl)propanoic acid

• ChemBase ID: 35183
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(C(=O)O)C(c1cc(OCC)ccc1)N
• Canonical SMILES: CCOc1cccc(c1)C(CC(=O)O)N
• InChI: InChI=1S/C11H15NO3/c1-2-15-9-5-3-4-8(6-9)10(12)7-11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)
• InChIKey: FQVYSLNULCOBJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3-ethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(3-ethoxyphenyl)propanoic acid
• Synonyms: 3-Amino-3-(3-ethoxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD02663181
• PubChem SID: 160998490
• PubChem CID: 4426855

CALCULATED PROPERTIES

• Acid pKa: 3.7429404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1957874
• LogD (pH = 7.4): -1.1913109
• Log P: -1.1904014
• Molar Refractivity: 56.1974 cm^3
• Polarizability: 22.25109 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false