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

• ChemBase ID: 810034
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: C(=O)(C(Cc1cc(c(cc1)OC)OC)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C12H17NO4/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15/h3-4,6,9H,5,7,13H2,1-2H3,(H,14,15)
• InChIKey: ILYZSLDASQJSIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 910444-09-6

CALCULATED PROPERTIES

• Acid pKa: 3.4908526
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3705158
• LogD (pH = 7.4): -1.3677598
• Log P: -1.367394
• Molar Refractivity: 62.8997 cm^3
• Polarizability: 24.790936 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%