2-amino-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid hydrochloride

• ChemBase ID: 811734
• Molecular Formular: C12H18ClNO5
• Molecular Mass: 291.72802
• Monoisotopic Mass: 291.08735036
• SMILES: Cl.C(C(=O)O)(c1c(c(c(cc1C)OC)OC)OC)N
• Canonical SMILES: COc1c(OC)c(OC)cc(c1C(C(=O)O)N)C.Cl
• InChI: InChI=1S/C12H17NO5.ClH/c1-6-5-7(16-2)10(17-3)11(18-4)8(6)9(13)12(14)15;/h5,9H,13H2,1-4H3,(H,14,15);1H
• InChIKey: UAZOZMFOGISFNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid hydrochloride
• IUPAC Traditional name: amino(2,3,4-trimethoxy-6-methylphenyl)acetic acid hydrochloride
• Synonyms: 2-AMINO-2-(2,3,4-TRIMETHOXY-6-METHYLPHENYL)ACETIC ACID HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 1.5903457
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4324316
• LogD (pH = 7.4): -1.4811378
• Log P: -1.4320745
• Molar Refractivity: 64.7921 cm^3
• Polarizability: 25.428116 Å^3
• Polar Surface Area: 91.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%