tert-butyl 2,6-dichloropyridine-3-carboxylate

• ChemBase ID: 797467
• Molecular Formular: C10H11Cl2NO2
• Molecular Mass: 248.10584
• Monoisotopic Mass: 247.01668396
• SMILES: n1c(c(ccc1Cl)C(=O)OC(C)(C)C)Cl
• Canonical SMILES: O=C(c1ccc(nc1Cl)Cl)OC(C)(C)C
• InChI: InChI=1S/C10H11Cl2NO2/c1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12/h4-5H,1-3H3
• InChIKey: GTWXYRAFRYVGNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,6-dichloropyridine-3-carboxylate
• IUPAC Traditional name: tert-butyl 2,6-dichloropyridine-3-carboxylate
• Synonyms: tert-butyl 2,6-dichloropyridine-3-carboxylate

Database IDs

• CAS Number: 1013647-75-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4614537
• LogD (pH = 7.4): 3.4614537
• Log P: 3.4614537
• Molar Refractivity: 61.4642 cm^3
• Polarizability: 23.355656 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%