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

• ChemBase ID: 811728
• Molecular Formular: C10H13BrClNO4
• Molecular Mass: 326.57152
• Monoisotopic Mass: 324.97164758
• SMILES: Cl.C(C(=O)O)(c1c(c(cc(c1)Br)OC)OC)N
• Canonical SMILES: COc1c(OC)cc(cc1C(C(=O)O)N)Br.Cl
• InChI: InChI=1S/C10H12BrNO4.ClH/c1-15-7-4-5(11)3-6(9(7)16-2)8(12)10(13)14;/h3-4,8H,12H2,1-2H3,(H,13,14);1H
• InChIKey: BCNQOCLLQZJFNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 0.77399594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0207604
• LogD (pH = 7.4): -1.0796438
• Log P: -1.0201819
• Molar Refractivity: 60.9105 cm^3
• Polarizability: 24.067282 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%