2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid

• ChemBase ID: 816195
• Molecular Formular: C11H15NO5
• Molecular Mass: 241.2405
• Monoisotopic Mass: 241.09502259
• SMILES: C(C(=O)O)(c1cc(c(c(c1)OC)OC)OC)N
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(C(=O)O)N
• InChI: InChI=1S/C11H15NO5/c1-15-7-4-6(9(12)11(13)14)5-8(16-2)10(7)17-3/h4-5,9H,12H2,1-3H3,(H,13,14)
• InChIKey: QDHRTWRXHAMCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
• IUPAC Traditional name: amino(3,4,5-trimethoxyphenyl)acetic acid
• Synonyms: AMINO-(3,4,5-TRIMETHOXY-PHENYL)-ACETIC ACID

Database IDs

• CAS Number: 86053-97-6

CALCULATED PROPERTIES

• Acid pKa: 1.4523538
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9465052
• LogD (pH = 7.4): -1.965713
• Log P: -1.946403
• Molar Refractivity: 59.7509 cm^3
• Polarizability: 23.673328 Å^3
• Polar Surface Area: 91.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%