2-amino-2-(2,3-dimethoxyphenyl)acetic acid

• ChemBase ID: 813143
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: C(C(=O)O)(c1c(c(ccc1)OC)OC)N
• Canonical SMILES: COc1c(OC)cccc1C(C(=O)O)N
• InChI: InChI=1S/C10H13NO4/c1-14-7-5-3-4-6(9(7)15-2)8(11)10(12)13/h3-5,8H,11H2,1-2H3,(H,12,13)
• InChIKey: SKYWCOFVKFAKPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,3-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: amino(2,3-dimethoxyphenyl)acetic acid
• Synonyms: AMINO-(2,3-DIMETHOXY-PHENYL)-ACETIC ACID

Database IDs

• CAS Number: 116435-35-9

CALCULATED PROPERTIES

• Acid pKa: 1.6287128
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7880332
• LogD (pH = 7.4): -1.837247
• Log P: -1.78768
• Molar Refractivity: 53.2877 cm^3
• Polarizability: 21.12329 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%