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

• ChemBase ID: 32505
• Molecular Formular: C13H20BNO4
• Molecular Mass: 265.1132
• Monoisotopic Mass: 265.14853853
• SMILES: c1(c(ncc(c1)B1OC(C(O1)(C)C)(C)C)OC)OC
• Canonical SMILES: COc1cc(cnc1OC)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H20BNO4/c1-12(2)13(3,4)19-14(18-12)9-7-10(16-5)11(17-6)15-8-9/h7-8H,1-6H3
• InChIKey: CJHRJDZURRUHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1083168-92-6
• MDL Number: MFCD11857651
• PubChem SID: 160995812
• PubChem CID: 45361770

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7816544
• LogD (pH = 7.4): 2.7816994
• Log P: 2.7817
• Molar Refractivity: 66.7961 cm^3
• Polarizability: 28.155714 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H20BNO4

DETAILS

Sigma Aldrich - ADE000513

Other Notes
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