4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethyl}morpholine

• ChemBase ID: 78164
• Molecular Formular: C15H26BN3O3
• Molecular Mass: 307.19624
• Monoisotopic Mass: 307.20672211
• SMILES: n1(CCN2CCOCC2)cc(B2OC(C)(C)C(O2)(C)C)cn1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C15H26BN3O3/c1-14(2)15(3,4)22-16(21-14)13-11-17-19(12-13)6-5-18-7-9-20-10-8-18/h11-12H,5-10H2,1-4H3
• InChIKey: FBAPTUAEBQMVEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethyl}morpholine
• IUPAC Traditional name: 4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl}morpholine
• Synonyms: 1-(2-Morpholinoethyl)-1H-pyrazole-4-boronic acid pinacol ester; 1-(2-Morpholinoethyl)-1H-pyrazole-4-boronic acid, pinacol ester; 4-{2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethyl}morpholine; 1-[2-(Morpholin-4-yl)ethyl]-1H-pyrazole-4-boronic acid, pinacol ester; 1-(2-吗啉乙基)-1H-吡唑-4-硼酸频哪醇酯

Database IDs

• CAS Number: 864754-18-7
• MDL Number: MFCD08062342
• PubChem SID: 162042979
• PubChem CID: 17749924

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7747412
• LogD (pH = 7.4): 1.7598861
• Log P: 1.8108
• Molar Refractivity: 91.7101 cm^3
• Polarizability: 33.28186 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-94 °C

Safety Information

• Storage Warning: Corrosive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36-38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H26BN3O3

DETAILS

Sigma Aldrich - 706213

Packaging
1 g in glass bottle
250 mg in glass bottle