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

• ChemBase ID: 801482
• Molecular Formular: C11H13ClN2O4
• Molecular Mass: 272.68492
• Monoisotopic Mass: 272.05638459
• SMILES: OC(=O)c1cc(ncc1Cl)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ncc(c(c1)C(=O)O)Cl)OC(C)(C)C
• InChI: InChI=1S/C11H13ClN2O4/c1-11(2,3)18-10(17)14-8-4-6(9(15)16)7(12)5-13-8/h4-5H,1-3H3,(H,15,16)(H,13,14,17)
• InChIKey: BZXQVVYTEQXXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-5-chloropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-5-chloropyridine-4-carboxylic acid
• Synonyms: 2-[(TERT-BUTOXYCARBONYL)AMINO]-5-CHLOROISONICOTINIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4634092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49561077
• LogD (pH = 7.4): -0.86342925
• Log P: 2.5226197
• Molar Refractivity: 66.5678 cm^3
• Polarizability: 24.930826 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%