1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 63175
• Molecular Formular: C12H22BNO2
• Molecular Mass: 223.11958
• Monoisotopic Mass: 223.17435935
• SMILES: CC1(C(C)(C)OB(C2=CCCN(C2)C)O1)C
• Canonical SMILES: CN1CCC=C(C1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H22BNO2/c1-11(2)12(3,4)16-13(15-11)10-7-6-8-14(5)9-10/h7H,6,8-9H2,1-5H3
• InChIKey: MLLLVYRKIFZQTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-2H-pyridine
• Synonyms: 1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine

Database IDs

• CAS Number: 1254982-25-6
• MDL Number: MFCD16039627
• PubChem SID: 162028914
• PubChem CID: 49761010

CALCULATED PROPERTIES

• Polarizability: 26.0337 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9837848
• LogD (pH = 7.4): 0.8269504
• Log P: 1.8664
• Molar Refractivity: 62.6592 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%