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

• ChemBase ID: 814914
• Molecular Formular: C11H13ClN2O4
• Molecular Mass: 272.68492
• Monoisotopic Mass: 272.05638459
• SMILES: OC(=O)c1cc(cc(n1)NC(=O)OC(C)(C)C)Cl
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(Cl)cc(n1)C(=O)O
• InChI: InChI=1S/C11H13ClN2O4/c1-11(2,3)18-10(17)14-8-5-6(12)4-7(13-8)9(15)16/h4-5H,1-3H3,(H,15,16)(H,13,14,17)
• InChIKey: YHOOYWCQCLKDGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(tert-butoxy)carbonyl]amino}-4-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[(tert-butoxycarbonyl)amino]-4-chloropyridine-2-carboxylic acid
• Synonyms: 6-(tert-butoxycarbonylamino)-4-chloropicolinic acid

Database IDs

• CAS Number: 1060801-16-2

CALCULATED PROPERTIES

• Acid pKa: 3.6451979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.93570536
• LogD (pH = 7.4): -0.46049312
• Log P: 2.90847
• Molar Refractivity: 66.1958 cm^3
• Polarizability: 24.912193 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%