Metabolite alpha-Fluoro-beta-alanine
- Name
- alpha-Fluoro-beta-alanine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 107.0836
Monoisotopic: 107.038256646 - Chemical Formula
- C3H6FNO2
- InChI Key
- OJQNRNQELNLWHH-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)
- IUPAC Name
- 3-amino-2-fluoropropanoic acid
- SMILES
- NCC(F)C(O)=O
- Reactions
- Floxuridine alpha-Fluoro-beta-alanine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 110.0907975 predictedDarkChem Lite v0.1.0 [M-H]- 110.0907975 predictedDarkChem Lite v0.1.0 [M-H]- 125.36866 predictedDeepCCS 1.0 (2019) [M-H]- 125.36866 predictedDeepCCS 1.0 (2019) [M+H]+ 110.6345975 predictedDarkChem Lite v0.1.0 [M+H]+ 110.6345975 predictedDarkChem Lite v0.1.0 [M+H]+ 128.1666 predictedDeepCCS 1.0 (2019) [M+H]+ 128.1666 predictedDeepCCS 1.0 (2019) [M+Na]+ 110.3635975 predictedDarkChem Lite v0.1.0 [M+Na]+ 110.3635975 predictedDarkChem Lite v0.1.0 [M+Na]+ 136.28317 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.28317 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060434
- KEGG Compound
- C16632
- ChemSpider
- 12782
- ChEBI
- 80626
- ChEMBL
- CHEMBL3544571
- Predicted Properties
Property Value Source Water Solubility 122.0 mg/mL ALOGPS logP -3 ALOGPS logP -3 Chemaxon logS 0.06 ALOGPS pKa (Strongest Acidic) 2.97 Chemaxon pKa (Strongest Basic) 9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 20.35 m3·mol-1 Chemaxon Polarizability 8.62 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon