2-amino-2-(3-chloro-4-fluorophenyl)acetic acid

• ChemBase ID: 93069
• Molecular Formular: C8H7ClFNO2
• Molecular Mass: 203.5980832
• Monoisotopic Mass: 203.01493437
• SMILES: NC(c1cc(c(cc1)F)Cl)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)Cl)F)N
• InChI: InChI=1S/C8H7ClFNO2/c9-5-3-4(1-2-6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
• InChIKey: DVSWHHQDQJPPBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-chloro-4-fluorophenyl)acetic acid
• IUPAC Traditional name: amino(3-chloro-4-fluorophenyl)acetic acid
• Synonyms: 3-Chloro-4-fluoro-DL-phenylglycine

Database IDs

• CAS Number: 261762-99-6
• MDL Number: MFCD01631397
• PubChem SID: 162079767
• PubChem CID: 2773727

CALCULATED PROPERTIES

• Acid pKa: 1.1177491
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.726957
• LogD (pH = 7.4): -0.74686897
• Log P: -0.72681105
• Molar Refractivity: 45.3825 cm^3
• Polarizability: 17.758022 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant