3-amino-3-(2,5-dimethoxyphenyl)propanoic acid

• ChemBase ID: 813600
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: C(=O)(CC(c1c(ccc(c1)OC)OC)N)O
• Canonical SMILES: COc1ccc(cc1C(CC(=O)O)N)OC
• InChI: InChI=1S/C11H15NO4/c1-15-7-3-4-10(16-2)8(5-7)9(12)6-11(13)14/h3-5,9H,6,12H2,1-2H3,(H,13,14)
• InChIKey: ITSCOEWJLBLPCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2,5-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(2,5-dimethoxyphenyl)propanoic acid
• Synonyms: 3-AMINO-3-(2,5-DIMETHOXY-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 138621-64-4

CALCULATED PROPERTIES

• Acid pKa: 3.3936915
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7068042
• LogD (pH = 7.4): -1.7097514
• Log P: -1.7050439
• Molar Refractivity: 57.912 cm^3
• Polarizability: 22.95328 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%