3-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid

• ChemBase ID: 41194
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: C(C(=O)O)C(c1cc(c(cc1)OCC)OC)N
• Canonical SMILES: CCOc1ccc(cc1OC)C(CC(=O)O)N
• InChI: InChI=1S/C12H17NO4/c1-3-17-10-5-4-8(6-11(10)16-2)9(13)7-12(14)15/h4-6,9H,3,7,13H2,1-2H3,(H,14,15)
• InChIKey: OOKYWAXNZYBZER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
• Synonyms: 3-Amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid

Database IDs

• CAS Number: 54503-18-3
• MDL Number: MFCD02140239
• PubChem SID: 162045957
• PubChem CID: 602000

CALCULATED PROPERTIES

• Acid pKa: 3.303381
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3495933
• LogD (pH = 7.4): -1.3490365
• Log P: -1.3480452
• Molar Refractivity: 62.6606 cm^3
• Polarizability: 24.788334 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 235 °C; 232-235°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%