2-amino-2-(4-bromo-2-fluorophenyl)acetic acid hydrochloride

• ChemBase ID: 809002
• Molecular Formular: C8H8BrClFNO2
• Molecular Mass: 284.5100232
• Monoisotopic Mass: 282.9410964
• SMILES: Cl.C(C(=O)O)(c1c(cc(cc1)Br)F)N
• Canonical SMILES: OC(=O)C(c1ccc(cc1F)Br)N.Cl
• InChI: InChI=1S/C8H7BrFNO2.ClH/c9-4-1-2-5(6(10)3-4)7(11)8(12)13;/h1-3,7H,11H2,(H,12,13);1H
• InChIKey: DMJFFXNNAZTUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-bromo-2-fluorophenyl)acetic acid hydrochloride
• IUPAC Traditional name: amino(4-bromo-2-fluorophenyl)acetic acid hydrochloride
• Synonyms: 2-AMINO-2-(4-BROMO-2-FLUOROPHENYL)ACETIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 1136881-78-1

CALCULATED PROPERTIES

• Acid pKa: 0.72434455
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5625685
• LogD (pH = 7.4): -0.6038658
• Log P: -0.5622015
• Molar Refractivity: 48.2005 cm^3
• Polarizability: 18.803764 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%