4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl}morpholine

• ChemBase ID: 77931
• Molecular Formular: C15H24BNO3S
• Molecular Mass: 309.23196
• Monoisotopic Mass: 309.15699503
• SMILES: O1CCN(CC1)Cc1cc(cs1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1csc(c1)CN1CCOCC1
• InChI: InChI=1S/C15H24BNO3S/c1-14(2)15(3,4)20-16(19-14)12-9-13(21-11-12)10-17-5-7-18-8-6-17/h9,11H,5-8,10H2,1-4H3
• InChIKey: AMUMGAXTCHBNPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl}morpholine
• Synonyms: 4-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thien-2-yl]methyl}morpholine; 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)thien-2-ylmethyl]morpholine; 2-(Morpholin-4-ylmethyl)thiophene-4-boronic acid, pinacol ester

Database IDs

• CAS Number: 364794-85-4
• MDL Number: MFCD11841079
• PubChem SID: 162042772
• PubChem CID: 23438311

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7372308
• LogD (pH = 7.4): 3.2544265
• Log P: 3.2673
• Molar Refractivity: 80.2202 cm^3
• Polarizability: 33.36841 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%