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

• ChemBase ID: 93177
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: NC(c1cc(c(cc1)C)F)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)F)C)N
• InChI: InChI=1S/C9H10FNO2/c1-5-2-3-6(4-7(5)10)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)
• InChIKey: SSVSYYUISCXCSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06247587
• PubChem SID: 162079862
• PubChem CID: 2774627

CALCULATED PROPERTIES

• Acid pKa: 1.7831018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.81695354
• LogD (pH = 7.4): -0.83514357
• Log P: -0.8169402
• Molar Refractivity: 45.6189 cm^3
• Polarizability: 17.527174 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant