2-amino-2-(4-fluoro-3-methylphenyl)acetic acid

• ChemBase ID: 7362
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: C(N)(c1ccc(c(c1)C)F)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)C)F)N
• InChI: InChI=1S/C9H10FNO2/c1-5-4-6(2-3-7(5)10)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)
• InChIKey: QWEDLCFNJKCNNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-fluoro-3-methylphenyl)acetic acid
• IUPAC Traditional name: amino(4-fluoro-3-methylphenyl)acetic acid
• Synonyms: 4-Fluoro-3-methyl-DL-phenylglycine

Database IDs

• CAS Number: 261951-77-3
• MDL Number: MFCD01631428
• PubChem SID: 160970669
• PubChem CID: 2774629

CALCULATED PROPERTIES

• Acid pKa: 1.7796528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8170762
• LogD (pH = 7.4): -0.8316977
• Log P: -0.8170941
• Molar Refractivity: 45.6189 cm^3
• Polarizability: 17.52724 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false