5-fluoropyrimidine-2-carboxylic acid

• ChemBase ID: 180370
• Molecular Formular: C5H3FN2O2
• Molecular Mass: 142.0879232
• Monoisotopic Mass: 142.01785557
• SMILES: c1(ncc(cn1)F)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(cn1)F
• InChI: InChI=1S/C5H3FN2O2/c6-3-1-7-4(5(9)10)8-2-3/h1-2H,(H,9,10)
• InChIKey: BRHVWYOCJKRZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyrimidine-2-carboxylic acid
• IUPAC Traditional name: 5-fluoropyrimidine-2-carboxylic acid
• Synonyms: 5-Fluoropyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 1196151-51-5
• PubChem SID: 164236280
• PubChem CID: 66545377

CALCULATED PROPERTIES

• Acid pKa: 2.311696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5912685
• LogD (pH = 7.4): -3.1175034
• Log P: 0.46018156
• Molar Refractivity: 29.8558 cm^3
• Polarizability: 10.845635 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%