2-{[(tert-butoxy)carbonyl]amino}-4-chloropyridine-3-carboxylic acid

• ChemBase ID: 29716
• Molecular Formular: C11H13ClN2O4
• Molecular Mass: 272.68492
• Monoisotopic Mass: 272.05638459
• SMILES: c1cnc(c(c1Cl)C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1nccc(c1C(=O)O)Cl)OC(C)(C)C
• InChI: InChI=1S/C11H13ClN2O4/c1-11(2,3)18-10(17)14-8-7(9(15)16)6(12)4-5-13-8/h4-5H,1-3H3,(H,15,16)(H,13,14,17)
• InChIKey: PMEJHBACZUJEML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-chloropyridine-3-carboxylic acid
• Synonyms: 2-(tert-Butoxycarbonylamino)-4-chloronicotinic acid; 2-(tert-Butoxycarbonylamino)-4-chloronicotinic acid

Database IDs

• CAS Number: 1021339-32-1
• MDL Number: MFCD09965909
• PubChem SID: 160993023
• PubChem CID: 26076343

CALCULATED PROPERTIES

• Acid pKa: 3.5264225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.536507
• LogD (pH = 7.4): -0.8509688
• Log P: 2.5226197
• Molar Refractivity: 66.5678 cm^3
• Polarizability: 24.92466 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H13ClN2O4

DETAILS

Sigma Aldrich - ADE000425

Other Notes
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