tert-butyl N-methyl-N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate

• ChemBase ID: 290775
• Molecular Formular: C17H27BN2O4
• Molecular Mass: 334.21828
• Monoisotopic Mass: 334.20638775
• SMILES: O=C(OC(C)(C)C)N(C)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1
• Canonical SMILES: O=C(N(c1ccc(cn1)B1OC(C(O1)(C)C)(C)C)C)OC(C)(C)C
• InChI: InChI=1S/C17H27BN2O4/c1-15(2,3)22-14(21)20(8)13-10-9-12(11-19-13)18-23-16(4,5)17(6,7)24-18/h9-11H,1-8H3
• InChIKey: QGBJKHALDLKAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-methyl-N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-methyl-N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate
• Synonyms: tert-Butyl methyl(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)carbamate; tert-Butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate; 6-(N-Boc-methylamino)pyridine-3-boronic acid pinacol ester; 6-(N-Boc-甲氨基)吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 1032758-87-4
• MDL Number: MFCD09037484
• PubChem SID: 180676306
• PubChem CID: 44541676

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8415866
• LogD (pH = 7.4): 3.8416
• Log P: 3.8416
• Molar Refractivity: 87.2778 cm^3
• Polarizability: 36.05001 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-119°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+%