2-amino-3-(4-fluorophenyl)propanoic acid

• ChemBase ID: 97193
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: NC(Cc1ccc(cc1)F)C(=O)O
• Canonical SMILES: NC(C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
• InChIKey: XWHHYOYVRVGJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: DL-P-fluorophenylalanine
• Synonyms: p-FLUORO-DL-PHENYLALANINE MONOHYDRATE; H-DL-Phe(4-F)-OH; 4-Fluoro-DL-phenylalanine; 4-Fluoro-DL-phenylalanine 98%; p-Fluoro-DL-phenylalanine; 4-氟-DL-苯-丙氨酸

Database IDs

• CAS Number: 51-65-0
• EC Number: 200-113-7
• MDL Number: MFCD00002600
• Beilstein Number: 29338793; 2938793
• PubChem SID: 24870884; 162083805
• PubChem CID: 4654

CALCULATED PROPERTIES

• Acid pKa: 1.8572544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0422062
• LogD (pH = 7.4): -1.0457053
• Log P: -1.0422492
• Molar Refractivity: 45.3327 cm^3
• Polarizability: 17.601952 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~270 °C (dec.); 253-255 °C (dec.)(lit.); 253-255°C; ca 254°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful
• RTECS: AY6315000
• European Hazard Symbols: Toxic (T); X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25; R:22
• Safety Statements: 45; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥99.0% (NT); 98+%; 99%
• Grade: purum
• Linear Formula: FC6H4CH2CH(NH2)COOH

DETAILS

MP Biomedicals - 02101708

Purity: 99%
Crystalline