5-{[(tert-butoxy)carbonyl]amino}-2-fluoropyridine-4-carboxylic acid

• ChemBase ID: 795936
• Molecular Formular: C11H13FN2O4
• Molecular Mass: 256.2303232
• Monoisotopic Mass: 256.08593513
• SMILES: OC(=O)c1cc(ncc1NC(=O)OC(C)(C)C)F
• Canonical SMILES: O=C(Nc1cnc(cc1C(=O)O)F)OC(C)(C)C
• InChI: InChI=1S/C11H13FN2O4/c1-11(2,3)18-10(17)14-7-5-13-8(12)4-6(7)9(15)16/h4-5H,1-3H3,(H,14,17)(H,15,16)
• InChIKey: KGJLIDFAPYTBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(tert-butoxy)carbonyl]amino}-2-fluoropyridine-4-carboxylic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)amino]-2-fluoropyridine-4-carboxylic acid
• Synonyms: 5-(tert-butoxycarbonylamino)-2-fluoroisonicotinic acid

Database IDs

• CAS Number: 171178-42-0

CALCULATED PROPERTIES

• Acid pKa: 3.4574556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.17178673
• LogD (pH = 7.4): -1.5269142
• Log P: 1.8607501
• Molar Refractivity: 62.6806 cm^3
• Polarizability: 22.74408 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%