tert-butyl N-{1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperidin-4-yl}carbamate

• ChemBase ID: 298556
• Molecular Formular: C21H34BN3O4
• Molecular Mass: 403.32336
• Monoisotopic Mass: 403.26423698
• SMILES: C(=O)(OC(C)(C)C)NC1CCN(CC1)c1ncc(cc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)c1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C21H34BN3O4/c1-19(2,3)27-18(26)24-16-10-12-25(13-11-16)17-9-8-15(14-23-17)22-28-20(4,5)21(6,7)29-22/h8-9,14,16H,10-13H2,1-7H3,(H,24,26)
• InChIKey: JGRVQSYVAOLRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperidin-4-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperidin-4-yl}carbamate
• Synonyms: 2-[4-(tert-Butyloxycarbonylamino)-1-piperidinyl]pyridine-5-boronic acid pinacol ester; 2-[4-(Boc-amino)-1-piperidinyl]pyridine-5-boronic acid pinacol ester; 2-[4-(Boc-氨基)-1-哌啶基]吡啶-5-硼酸频哪酯

Database IDs

• CAS Number: 1042917-44-1
• MDL Number: MFCD13195039
• PubChem SID: 180684087
• PubChem CID: 68484693

CALCULATED PROPERTIES

• Acid pKa: 14.336783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8525918
• LogD (pH = 7.4): 4.0405645
• Log P: 4.0436
• Molar Refractivity: 108.5531 cm^3
• Polarizability: 43.83693 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 96%