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

• ChemBase ID: 811726
• Molecular Formular: C8H9ClFNO2
• Molecular Mass: 205.6139632
• Monoisotopic Mass: 205.03058443
• SMILES: Cl.C(C(=O)O)(c1ccc(cc1)F)N
• Canonical SMILES: NC(c1ccc(cc1)F)C(=O)O.Cl
• InChI: InChI=1S/C8H8FNO2.ClH/c9-6-3-1-5(2-4-6)7(10)8(11)12;/h1-4,7H,10H2,(H,11,12);1H
• InChIKey: AAUCORGIJVVECX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1219399-79-7

CALCULATED PROPERTIES

• Acid pKa: 1.5611964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3307201
• LogD (pH = 7.4): -1.3469683
• Log P: -1.3306649
• Molar Refractivity: 40.5777 cm^3
• Polarizability: 15.7752905 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%