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

• ChemBase ID: 297415
• Molecular Formular: C16H25BN2O4
• Molecular Mass: 320.1917
• Monoisotopic Mass: 320.19073769
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccnc1NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ncccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H25BN2O4/c1-14(2,3)21-13(20)19-12-11(9-8-10-18-12)17-22-15(4,5)16(6,7)23-17/h8-10H,1-7H3,(H,18,19,20)
• InChIKey: FYKIZSWVZIHFLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072944-99-0
• MDL Number: MFCD08063072
• PubChem SID: 180682946
• PubChem CID: 45925650

CALCULATED PROPERTIES

• Acid pKa: 12.6821995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0711627
• LogD (pH = 7.4): 4.071691
• Log P: 4.0717
• Molar Refractivity: 84.1619 cm^3
• Polarizability: 34.21402 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• 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: 98%