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

• ChemBase ID: 54524
• Molecular Formular: C12H17BClNO3
• Molecular Mass: 269.53228
• Monoisotopic Mass: 269.09900149
• SMILES: c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)OC)Cl
• Canonical SMILES: COc1ncc(cc1B1OC(C(O1)(C)C)(C)C)Cl
• InChI: InChI=1S/C12H17BClNO3/c1-11(2)12(3,4)18-13(17-11)9-6-8(14)7-15-10(9)16-5/h6-7H,1-5H3
• InChIKey: XEOYFUBNOQGVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1083168-96-0
• MDL Number: MFCD09878898
• PubChem SID: 162059287
• PubChem CID: 50989282

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.552399
• LogD (pH = 7.4): 3.5523999
• Log P: 3.5524
• Molar Refractivity: 65.1377 cm^3
• Polarizability: 27.528791 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): C12H17BClNO3

DETAILS

Sigma Aldrich - ADE000174

Other Notes
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