2-amino-2-(2,4-dimethoxyphenyl)acetic acid

• ChemBase ID: 813144
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: C(C(=O)O)(c1c(cc(cc1)OC)OC)N
• Canonical SMILES: COc1cc(OC)ccc1C(C(=O)O)N
• InChI: InChI=1S/C10H13NO4/c1-14-6-3-4-7(8(5-6)15-2)9(11)10(12)13/h3-5,9H,11H2,1-2H3,(H,12,13)
• InChIKey: FILCLWAUZHLXFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,4-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: amino(2,4-dimethoxyphenyl)acetic acid
• Synonyms: AMINO-(2,4-DIMETHOXY-PHENYL)-ACETIC ACID

Database IDs

• CAS Number: 116435-36-0

CALCULATED PROPERTIES

• Acid pKa: 1.6081063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.788194
• LogD (pH = 7.4): -1.8327154
• Log P: -1.787882
• Molar Refractivity: 53.2877 cm^3
• Polarizability: 21.121803 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%