2-amino-3-(3,4-dimethoxyphenyl)propanoic acid

• ChemBase ID: 815800
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: C(=O)(C(Cc1cc(c(cc1)OC)OC)N)O
• Canonical SMILES: COc1cc(ccc1OC)CC(C(=O)O)N
• InChI: InChI=1S/C11H15NO4/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14/h3-4,6,8H,5,12H2,1-2H3,(H,13,14)
• InChIKey: VWTFNYVAFGYEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3,4-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(3,4-dimethoxyphenyl)propanoic acid
• Synonyms: 2-AMINO-3-(3,4-DIMETHOXY-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 55-59-4

CALCULATED PROPERTIES

• Acid pKa: 1.8430527
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5002539
• LogD (pH = 7.4): -1.5037605
• Log P: -1.5002989
• Molar Refractivity: 58.0427 cm^3
• Polarizability: 22.957664 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%