2-amino-4-fluoropentanedioic acid

• ChemBase ID: 7437
• Molecular Formular: C5H8FNO4
• Molecular Mass: 165.1197232
• Monoisotopic Mass: 165.04373596
• SMILES: C(C(C(=O)O)N)C(C(=O)O)F
• Canonical SMILES: OC(=O)C(CC(C(=O)O)F)N
• InChI: InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)
• InChIKey: JPSHPWJJSVEEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-fluoropentanedioic acid
• IUPAC Traditional name: 2-amino-4-fluoropentanedioic acid
• Synonyms: DL-erythro-4-Fluoroglutamic acid; H-4-F-DL-Glu-OH; 4-Fluoro-DL-glutamic acid, erythro + threo; (±)-2-Amino-4-fluoroglutaric acid; 4-Fluoro-DL-glutamic acid; DL-threo-4-Fluoroglutamic acid; 4-Fluoro-DL-glutamic acid; 2-Amino-4-fluoropentane-1,5-dioic acid; 4-Fluoro-DL-glutamic acid 98%; 4-氟-DL-谷氨酸, 苏式赤式混合物; (±)-2-氨基-4-氟戊二酸; 4-氟-DL-谷氨酸

Database IDs

• CAS Number: 91383-47-0; 91383-48-1; 2708-77-2
• EC Number: 220-302-8
• MDL Number: MFCD00153159; MFCD00055778; MFCD00153162
• Beilstein Number: 1947477; 5254612
• PubChem SID: 160970744; 24889215
• PubChem CID: 102871

CALCULATED PROPERTIES

• Acid pKa: 1.7786096
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.10562
• LogD (pH = 7.4): -6.579975
• Log P: -3.3532505
• Molar Refractivity: 31.0442 cm^3
• Polarizability: 12.607549 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173°C; 185°C; 185°C(dec); 194-195°C; ca 185°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥93%; 97%; 99%
• Empirical Formula (Hill Notation): C5H8FNO4

DETAILS

Apollo Scientific Ltd - PC3753

Mixture of erythro/threo isomers (1:1)

Sigma Aldrich - 89377

Packaging
100 mg in poly bottle