N,2,2-trimethyl-N-[3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide

• ChemBase ID: 296414
• Molecular Formular: C18H29BN2O3
• Molecular Mass: 332.24546
• Monoisotopic Mass: 332.2271232
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(nc1)N(C)C(=O)C(C)(C)C)C
• Canonical SMILES: O=C(C(C)(C)C)N(c1ncc(cc1C)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C18H29BN2O3/c1-12-10-13(19-23-17(5,6)18(7,8)24-19)11-20-14(12)21(9)15(22)16(2,3)4/h10-11H,1-9H3
• InChIKey: UDQCKKFSDYYIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,2-trimethyl-N-[3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide
• IUPAC Traditional name: N,2,2-trimethyl-N-[3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide
• Synonyms: 6-(N-Methylpivalamido)-5-methylpyridine-3-boronic acid pinacol ester; N-[3-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridyl]-N-methyl-2,2-dimethylpropionamide; 6-(N,2,2,2-Tetramethylacetamido)-5-methylpyridine-3-boronic acid pinacol ester; 6-(N,2,2,2-四甲基乙酰氨基)-5-甲基吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 1073354-77-4
• MDL Number: MFCD09037482
• PubChem SID: 180681945
• PubChem CID: 44755179

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7052946
• LogD (pH = 7.4): 4.7053986
• Log P: 4.7054
• Molar Refractivity: 90.5922 cm^3
• Polarizability: 37.115463 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136°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%