2,5-dichloro-3-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 65589
• Molecular Formular: C12H16BCl2NO3
• Molecular Mass: 303.97734
• Monoisotopic Mass: 303.06002914
• SMILES: c1(cnc(c(c1B1OC(C(O1)(C)C)(C)C)OC)Cl)Cl
• Canonical SMILES: COc1c(Cl)ncc(c1B1OC(C(O1)(C)C)(C)C)Cl
• InChI: InChI=1S/C12H16BCl2NO3/c1-11(2)12(3,4)19-13(18-11)8-7(14)6-16-10(15)9(8)17-5/h6H,1-5H3
• InChIKey: AOMBAVWJLXHKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-3-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2,5-dichloro-3-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2,5-Dichloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2,5-Dichloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Database IDs

• MDL Number: MFCD20487033
• PubChem SID: 162031328
• PubChem CID: 50989179

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7425
• LogD (pH = 7.4): 3.7425
• Log P: 3.7425
• Molar Refractivity: 70.6903 cm^3
• Polarizability: 29.540752 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H16BCl2NO3

DETAILS

Sigma Aldrich - ADE000225

Other Notes
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