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

• ChemBase ID: 93180
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: NC(c1cc(ccc1)F)C(=O)O
• Canonical SMILES: OC(=O)C(c1cccc(c1)F)N
• InChI: InChI=1S/C8H8FNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
• InChIKey: LVYBCZIDQKJNFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-fluorophenyl)acetic acid
• IUPAC Traditional name: amino(3-fluorophenyl)acetic acid
• Synonyms: DL-Amino(3-fluorophenyl)acetic acid; 3-Fluoro-DL-phenylglycine; 3-Fluoro-DL-phenylglycine; 2-amino-2-(3-fluorophenyl)acetic acid; AMINO-(3-FLUORO-PHENYL)-ACETIC ACID; amino(3-fluorophenyl)acetic acid; DL-3-氟苯基甘氨酸

Database IDs

• CAS Number: 7292-74-2
• MDL Number: MFCD00049325
• PubChem SID: 162079865
• PubChem CID: 265434

CALCULATED PROPERTIES

• Acid pKa: 1.5650554
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3306606
• LogD (pH = 7.4): -1.3506949
• Log P: -1.3305715
• Molar Refractivity: 40.5777 cm^3
• Polarizability: 15.775272 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 275°C; 300°C; ca 290°C subl.
• Partition Coefficient: -1.42073
• Hydrophobicity(logP): -1.552

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%; 97+%; 98%