tert-butyl 2-chloropyridine-3-carboxylate

• ChemBase ID: 290333
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: O=C(OC(C)(C)C)c1c(Cl)nccc1
• Canonical SMILES: O=C(c1cccnc1Cl)OC(C)(C)C
• InChI: InChI=1S/C10H12ClNO2/c1-10(2,3)14-9(13)7-5-4-6-12-8(7)11/h4-6H,1-3H3
• InChIKey: BKRYJISKTILWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: tert-butyl 2-chloropyridine-3-carboxylate
• Synonyms: tert-Butyl 2-chloronicotinate

Database IDs

• CAS Number: 232951-83-6
• PubChem SID: 180675864
• PubChem CID: 11195236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6372313
• LogD (pH = 7.4): 2.6372318
• Log P: 2.6372318
• Molar Refractivity: 55.5981 cm^3
• Polarizability: 21.357391 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%