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

• ChemBase ID: 292174
• Molecular Formular: C16H25BN2O3
• Molecular Mass: 304.1923
• Monoisotopic Mass: 304.19582307
• SMILES: CC1(C)C(C)(C)OB(c2cnc(N3CCOCC3)c(C)c2)O1
• Canonical SMILES: Cc1cc(cnc1N1CCOCC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H25BN2O3/c1-12-10-13(17-21-15(2,3)16(4,5)22-17)11-18-14(12)19-6-8-20-9-7-19/h10-11H,6-9H2,1-5H3
• InChIKey: DGVAEMVUOIETDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]morpholine
• IUPAC Traditional name: 4-[3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]morpholine
• Synonyms: 4-(3-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)morpholine; 4-[3-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridyl]morpholine; 5-Methyl-6-(4-morpholinyl)pyridine-3-boronic acid pinacol ester; 5-甲基-6-(4-吗啉代)吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 1073372-03-8
• MDL Number: MFCD09037483
• PubChem SID: 180677705
• PubChem CID: 44755180

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2938273
• LogD (pH = 7.4): 3.6682835
• Log P: 3.6761
• Molar Refractivity: 82.414 cm^3
• Polarizability: 33.336773 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 100-105°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 95%; 95+%