Metabolite fluoro-β-alanine (FBAL)
- Name
- fluoro-β-alanine (FBAL)
- Description
- Not Available
- Structure
Structure for fluoro-β-alanine (FBAL)
- Synonyms
- Not Available
- UNII
- 1461S5575Q
- 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
- Capecitabine 5’-Deoxy-5-fluorocytidine (5'-DFCR)
- 5’-Deoxy-5-fluorocytidine (5'-DFCR) 5’-Deoxy-5-fluorouridine (5'DFUR)
- 5’-Deoxy-5-fluorouridine (5'DFUR) 5-fluorouracil
- 5-fluorouracil dihydrofluorouracil (DHFU)
- 5-fluorouracil 5-fluorodeoxyuridine (5-FUdR)
- 5-fluorouracil 5-fluorouridine monophosphate (5-FUMP)
- 5-fluorouracil 5-fluouridine (5-FUR)
- 5’-Deoxy-5-fluorouridine (5'DFUR) 5-fluorouracil
- 5’-Deoxy-5-fluorocytidine (5'-DFCR) 5’-Deoxy-5-fluorouridine (5'DFUR)
- Capecitabine 5’-Deoxy-5-fluorocytidine (5'-DFCR)
- External Links
- Not Available
- 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