tert-butyl 6-fluoropyridine-2-carboxylate

• ChemBase ID: 53908
• Molecular Formular: C10H12FNO2
• Molecular Mass: 197.2061832
• Monoisotopic Mass: 197.08520685
• SMILES: c1c(nc(cc1)C(=O)OC(C)(C)C)F
• Canonical SMILES: O=C(c1cccc(n1)F)OC(C)(C)C
• InChI: InChI=1S/C10H12FNO2/c1-10(2,3)14-9(13)7-5-4-6-8(11)12-7/h4-6H,1-3H3
• InChIKey: HUSBMKLNFMAIMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-fluoropyridine-2-carboxylate
• IUPAC Traditional name: tert-butyl 6-fluoropyridine-2-carboxylate
• Synonyms: tert-Butyl 6-fluoropyridine-2-carboxylate

Database IDs

• MDL Number: MFCD10568316
• PubChem SID: 162058671
• PubChem CID: 46835593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.535493
• LogD (pH = 7.4): 2.535493
• Log P: 2.535493
• Molar Refractivity: 50.5911 cm^3
• Polarizability: 19.099852 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%