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

• ChemBase ID: 296474
• Molecular Formular: C18H29BN2O4
• Molecular Mass: 348.24486
• Monoisotopic Mass: 348.22203782
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(nc1)N(C)C(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(N(c1ncc(cc1C)B1OC(C(O1)(C)C)(C)C)C)OC(C)(C)C
• InChI: InChI=1S/C18H29BN2O4/c1-12-10-13(19-24-17(5,6)18(7,8)25-19)11-20-14(12)21(9)15(22)23-16(2,3)4/h10-11H,1-9H3
• InChIKey: FZESGBZQXNHCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1032758-82-9
• MDL Number: MFCD09037485
• PubChem SID: 180682005
• PubChem CID: 44755181

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3087573
• LogD (pH = 7.4): 4.3087993
• Log P: 4.3088
• Molar Refractivity: 92.319 cm^3
• Polarizability: 37.8137 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-155°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%