2-amino-2-(3-bromo-4,5-dimethoxyphenyl)acetic acid hydrochloride

• ChemBase ID: 811736
• Molecular Formular: C10H13BrClNO4
• Molecular Mass: 326.57152
• Monoisotopic Mass: 324.97164758
• SMILES: Cl.C(C(=O)O)(c1cc(c(c(c1)OC)OC)Br)N
• Canonical SMILES: COc1cc(cc(c1OC)Br)C(C(=O)O)N.Cl
• InChI: InChI=1S/C10H12BrNO4.ClH/c1-15-7-4-5(8(12)10(13)14)3-6(11)9(7)16-2;/h3-4,8H,12H2,1-2H3,(H,13,14);1H
• InChIKey: VUGGAFUHQWTKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-bromo-4,5-dimethoxyphenyl)acetic acid hydrochloride
• IUPAC Traditional name: amino(3-bromo-4,5-dimethoxyphenyl)acetic acid hydrochloride
• Synonyms: 2-AMINO-2-(3-BROMO-4,5-DIMETHOXYPHENYL)ACETIC ACID HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 0.75989085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0204008
• LogD (pH = 7.4): -1.0405027
• Log P: -1.020235
• Molar Refractivity: 60.9105 cm^3
• Polarizability: 24.07405 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%