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

• ChemBase ID: 810061
• Molecular Formular: C13H19NO5
• Molecular Mass: 269.29366
• Monoisotopic Mass: 269.12632271
• SMILES: C(=O)(C(Cc1cc(c(c(c1)OC)OC)OC)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C13H19NO5/c1-17-10-5-8(4-9(7-14)13(15)16)6-11(18-2)12(10)19-3/h5-6,9H,4,7,14H2,1-3H3,(H,15,16)
• InChIKey: KLZXIQSSORMVEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 910444-12-1

CALCULATED PROPERTIES

• Acid pKa: 3.3130405
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5270239
• LogD (pH = 7.4): -1.5254282
• Log P: -1.5250397
• Molar Refractivity: 69.3629 cm^3
• Polarizability: 27.334925 Å^3
• Polar Surface Area: 91.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%