2-amino-2-(3,4-dimethoxyphenyl)acetic acid

• ChemBase ID: 260800
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1(C(C(=O)O)N)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(C(=O)O)N
• InChI: InChI=1S/C10H13NO4/c1-14-7-4-3-6(5-8(7)15-2)9(11)10(12)13/h3-5,9H,11H2,1-2H3,(H,12,13)
• InChIKey: HVFSBZGHEZRVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,4-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: amino(3,4-dimethoxyphenyl)acetic acid
• Synonyms: 2-amino-2-(3,4-dimethoxyphenyl)acetic acid; AMINO-(3,4-DIMETHOXY-PHENYL)-ACETIC ACID

Database IDs

• CAS Number: 91819-11-3
• MDL Number: MFCD02662417
• PubChem SID: 164316710
• PubChem CID: 2772351

CALCULATED PROPERTIES

• Acid pKa: 1.6150248
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7887019
• LogD (pH = 7.4): -1.8053626
• Log P: -1.7886546
• Molar Refractivity: 53.2877 cm^3
• Polarizability: 21.122995 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): -2.037

Product Information

• Purity: 95%; 98%