2-amino-2-(2,4,5-trimethoxyphenyl)acetic acid hydrochloride

• ChemBase ID: 811733
• Molecular Formular: C11H16ClNO5
• Molecular Mass: 277.70144
• Monoisotopic Mass: 277.0717003
• SMILES: Cl.C(C(=O)O)(c1c(cc(c(c1)OC)OC)OC)N
• Canonical SMILES: COc1cc(OC)c(cc1C(C(=O)O)N)OC.Cl
• InChI: InChI=1S/C11H15NO5.ClH/c1-15-7-5-9(17-3)8(16-2)4-6(7)10(12)11(13)14;/h4-5,10H,12H2,1-3H3,(H,13,14);1H
• InChIKey: CTYCUFQVONPESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,4,5-trimethoxyphenyl)acetic acid hydrochloride
• IUPAC Traditional name: amino(2,4,5-trimethoxyphenyl)acetic acid hydrochloride
• Synonyms: 2-AMINO-2-(2,4,5-TRIMETHOXYPHENYL)ACETIC ACID HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 1.4385183
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9462587
• LogD (pH = 7.4): -1.9977384
• Log P: -1.9458458
• Molar Refractivity: 59.7509 cm^3
• Polarizability: 23.67129 Å^3
• Polar Surface Area: 91.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%