N-(piperidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

• ChemBase ID: 296416
• Molecular Formular: C16H26BN3O2
• Molecular Mass: 303.20754
• Monoisotopic Mass: 303.21180749
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(nc1)NN1CCCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1)NN1CCCCC1
• InChI: InChI=1S/C16H26BN3O2/c1-15(2)16(3,4)22-17(21-15)13-8-9-14(18-12-13)19-20-10-6-5-7-11-20/h8-9,12H,5-7,10-11H2,1-4H3,(H,18,19)
• InChIKey: ZKCANNIBKDXFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• IUPAC Traditional name: N-(piperidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• Synonyms: N-(1-Piperidinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinamine; 6-(1-Piperidinylamino)pyridine-3-boronic acid pinacol ester; 6-(1-哌啶氨基)吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 1073354-35-4
• MDL Number: MFCD06798278
• PubChem SID: 180681947
• PubChem CID: 44755169

CALCULATED PROPERTIES

• Acid pKa: 18.685888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9475701
• LogD (pH = 7.4): 3.1718512
• Log P: 3.3368
• Molar Refractivity: 84.3277 cm^3
• Polarizability: 34.14392 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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%