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

• ChemBase ID: 813601
• Molecular Formular: C12H17NO5
• Molecular Mass: 255.26708
• Monoisotopic Mass: 255.11067265
• SMILES: C(=O)(CC(c1c(c(c(cc1)OC)OC)OC)N)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(CC(=O)O)N
• InChI: InChI=1S/C12H17NO5/c1-16-9-5-4-7(8(13)6-10(14)15)11(17-2)12(9)18-3/h4-5,8H,6,13H2,1-3H3,(H,14,15)
• InChIKey: HOIRZRIPSLKEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2,3,4-trimethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(2,3,4-trimethoxyphenyl)propanoic acid
• Synonyms: 3-AMINO-3-(2,3,4-TRIMETHOXYPHENYL)PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.2492218
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8637521
• LogD (pH = 7.4): -1.8672009
• Log P: -1.8625249
• Molar Refractivity: 64.3752 cm^3
• Polarizability: 25.502714 Å^3
• Polar Surface Area: 91.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%