2-(cyclopropylmethoxy)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 23727
• Molecular Formular: C15H22BNO3
• Molecular Mass: 275.15108
• Monoisotopic Mass: 275.16927397
• SMILES: c1(ncccc1B1OC(C(O1)(C)C)(C)C)OCC1CC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccnc1OCC1CC1
• InChI: InChI=1S/C15H22BNO3/c1-14(2)15(3,4)20-16(19-14)12-6-5-9-17-13(12)18-10-11-7-8-11/h5-6,9,11H,7-8,10H2,1-4H3
• InChIKey: AIAYOCZAXFFYCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethoxy)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-(cyclopropylmethoxy)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Cyclopropylmethoxy-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine; 2-Cyclopropylmethoxy-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine

Database IDs

• CAS Number: 848243-26-5
• MDL Number: MFCD07366723
• PubChem SID: 160987034
• PubChem CID: 17750193

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7442026
• LogD (pH = 7.4): 3.7442987
• Log P: 3.7443
• Molar Refractivity: 72.2749 cm^3
• Polarizability: 30.420858 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C15H22BNO3

DETAILS

Sigma Aldrich - ADE000310

Other Notes
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