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

• ChemBase ID: 54331
• Molecular Formular: C11H13ClN2O4
• Molecular Mass: 272.68492
• Monoisotopic Mass: 272.05638459
• SMILES: c1c(ncc(c1C(=O)O)NC(=O)OC(C)(C)C)Cl
• Canonical SMILES: O=C(Nc1cnc(cc1C(=O)O)Cl)OC(C)(C)C
• InChI: InChI=1S/C11H13ClN2O4/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: KOSPRFUMGCNGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(tert-butoxy)carbonyl]amino}-2-chloropyridine-4-carboxylic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)amino]-2-chloropyridine-4-carboxylic acid
• Synonyms: 5-tert-Butoxycarbonylamino-2-chloro-isonicotinic acid; 5-(tert-butoxycarbonylamino)-2-chloroisonicotinic acid; 5-[(tert-Butoxycarbonyl)amino]-2-chloropyridine-4-carboxylic acid; 5-Amino-2-chloroisonicotinic acid, 5-BOC protected

Database IDs

• CAS Number: 171178-46-4
• MDL Number: MFCD09258838
• PubChem SID: 162059094
• PubChem CID: 10564144

CALCULATED PROPERTIES

• Acid pKa: 3.4774182
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13496053
• LogD (pH = 7.4): -1.233674
• Log P: 2.1483393
• Molar Refractivity: 67.3156 cm^3
• Polarizability: 24.957321 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%