2-(5-fluoropyrimidin-2-yl)acetic acid

• ChemBase ID: 288673
• Molecular Formular: C6H5FN2O2
• Molecular Mass: 156.1145032
• Monoisotopic Mass: 156.03350563
• SMILES: O=C(O)Cc1ncc(F)cn1
• Canonical SMILES: OC(=O)Cc1ncc(cn1)F
• InChI: InChI=1S/C6H5FN2O2/c7-4-2-8-5(9-3-4)1-6(10)11/h2-3H,1H2,(H,10,11)
• InChIKey: RPPKSSZAMKKYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoropyrimidin-2-yl)acetic acid
• IUPAC Traditional name: (5-fluoropyrimidin-2-yl)acetic acid
• Synonyms: (5-Fluoropyrimidin-2-yl)acetic acid; 2-(5-fluoropyrimidin-2-yl)acetic acid

Database IDs

• CAS Number: 1196145-38-6
• PubChem SID: 180674204
• PubChem CID: 57345839

CALCULATED PROPERTIES

• Acid pKa: 2.705664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1943316
• LogD (pH = 7.4): -3.0213764
• Log P: 0.5366694
• Molar Refractivity: 33.9072 cm^3
• Polarizability: 12.640055 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%