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

• ChemBase ID: 813237
• Molecular Formular: C12H17NO5
• Molecular Mass: 255.26708
• Monoisotopic Mass: 255.11067265
• SMILES: C(=O)(CC(c1c(cc(c(c1)OC)OC)OC)N)O
• Canonical SMILES: COc1cc(OC)c(cc1C(CC(=O)O)N)OC
• InChI: InChI=1S/C12H17NO5/c1-16-9-6-11(18-3)10(17-2)4-7(9)8(13)5-12(14)15/h4,6,8H,5,13H2,1-3H3,(H,14,15)
• InChIKey: AUJVVPZODMCTHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 682804-47-3

CALCULATED PROPERTIES

• Acid pKa: 3.2253256
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8636489
• LogD (pH = 7.4): -1.8674822
• Log P: -1.8625028
• Molar Refractivity: 64.3752 cm^3
• Polarizability: 25.500406 Å^3
• Polar Surface Area: 91.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%