4-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl}morpholine

• ChemBase ID: 141123
• Molecular Formular: C15H24BNO3S
• Molecular Mass: 309.23196
• Monoisotopic Mass: 309.15699503
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(s1)CN1CCOCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(s1)CN1CCOCC1
• InChI: InChI=1S/C15H24BNO3S/c1-14(2)15(3,4)20-16(19-14)13-6-5-12(21-13)11-17-7-9-18-10-8-17/h5-6H,7-11H2,1-4H3
• InChIKey: CNLWVADWZRQAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl}morpholine
• Synonyms: 4-[[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thienyl]methyl]-morpholine; 5-(Morpholinomethyl)-2-thiopheneboronic acid pinacol ester; 4-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thienyl]methylmorpholine; 5-(4-Morpholinylmethyl)thiophene-2-boronic acid pinacol ester; 4-[[5-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)-2-噻吩基]甲基]-吗啉; 5-(吗啉甲基)-2-噻吩硼酸频哪醇酯; 5-(4-吗啉甲基)噻吩-2-硼酸频哪酯

Database IDs

• CAS Number: 950603-39-1
• MDL Number: MFCD09266197
• PubChem SID: 162235358
• PubChem CID: 46739046

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6096334
• LogD (pH = 7.4): 3.1766381
• Log P: 3.1918
• Molar Refractivity: 79.3801 cm^3
• Polarizability: 33.366463 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-94°C; 91-96 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C15H24BNO3S

DETAILS

Sigma Aldrich - 699454

Packaging
1 g in glass bottle