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

• ChemBase ID: 94274
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: Fc1ccc(cc1)[C@@H](C(=O)O)N
• Canonical SMILES: N[C@@H](c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C8H8FNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m0/s1
• InChIKey: JKFYKCYQEWQPTM-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-(4-fluorophenyl)acetic acid
• IUPAC Traditional name: (S)-amino(4-fluorophenyl)acetic acid
• Synonyms: 4-Fluoro-L-α-phenylglycine; (αS)-α-Amino-4-fluorobenzeneacetic Acid; (S)-2-Amino-2-(4-fluorophenyl)ethanoic Acid; L-(4-Fluorophenyl)glycine; L-(p-Fluorophenyl)glycine; (S)-4-Fluorophenylglycine; (2S)-2-amino-2-(4-fluorophenyl)acetic acid; (S)-Amino-(4-fluoro-phenyl)-acetic acid; (S)-(+)-Amino(4-fluorophenyl)acetic acid; (S)-(+)-4-(Fluorophenyl)glycine; L-4-氟苯甘氨酸

Database IDs

• CAS Number: 19883-57-9
• MDL Number: MFCD00213799
• Beilstein Number: 5850631
• PubChem SID: 162080929; 24870914
• PubChem CID: 853015

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

Physical Property

• Solubility: 1M HCl
• Apperance: Off-White Solid
• Melting Point: >300°C; ≥300 °C; 283-285°C
• Optical Rotation: [α]20/D +138±2°, c = 1% in 1 M HCl
• Hydrophobicity(logP): -1.552

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (NT); 95%; 98%
• Empirical Formula (Hill Notation): C8H8FNO2

DETAILS

Sigma Aldrich - 47352

Packaging
1 g in poly bottle

Toronto Research Chemicals - F588490

An optically active amino acid derivative as intermediate for making drugs.