2-amino-2-(2,3,4-trimethoxyphenyl)acetic acid

• ChemBase ID: 813141
• Molecular Formular: C11H15NO5
• Molecular Mass: 241.2405
• Monoisotopic Mass: 241.09502259
• SMILES: C(C(=O)O)(c1c(c(c(cc1)OC)OC)OC)N
• Canonical SMILES: COc1c(OC)c(OC)ccc1C(C(=O)O)N
• InChI: InChI=1S/C11H15NO5/c1-15-7-5-4-6(8(12)11(13)14)9(16-2)10(7)17-3/h4-5,8H,12H2,1-3H3,(H,13,14)
• InChIKey: LESILKOTGOKBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,3,4-trimethoxyphenyl)acetic acid
• IUPAC Traditional name: amino(2,3,4-trimethoxyphenyl)acetic acid
• Synonyms: AMINO-(2,3,4-TRIMETHOXY-PHENYL)-ACETIC ACID

Database IDs

• CAS Number: 500696-02-6

CALCULATED PROPERTIES

• Acid pKa: 1.4628078
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9462156
• LogD (pH = 7.4): -1.9955167
• Log P: -1.9458284
• Molar Refractivity: 59.7509 cm^3
• Polarizability: 23.673582 Å^3
• Polar Surface Area: 91.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%