1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine

• ChemBase ID: 101651
• Molecular Formular: C15H24BN3O2
• Molecular Mass: 289.18096
• Monoisotopic Mass: 289.19615742
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C15H24BN3O2/c1-14(2)15(3,4)21-16(20-14)12-5-6-13(18-11-12)19-9-7-17-8-10-19/h5-6,11,17H,7-10H2,1-4H3
• InChIKey: MEHCIETYEUUYGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
• Synonyms: 2-(Piperazin-1-yl)pyridine-5-boronic acid, pinacol ester; 1-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine; 6-(1-Piperazinyl)pyridine-3-boronic acid pinacol ester; 1-(5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDIN-2-YL)PIPERAZINE; 1-(5-(4,4,5,5-四甲基-1,3,2-二氧硼戊环-2-基)哌啶-2-基]哌嗪; 6-(1-哌嗪基)吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 871125-86-9
• MDL Number: MFCD06795677
• PubChem SID: 162086817; 24884029
• PubChem CID: 16217946

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1079715
• LogD (pH = 7.4): 1.6200389
• Log P: 2.9914
• Molar Refractivity: 79.0537 cm^3
• Polarizability: 32.404297 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-142 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C15H24BN3O2

DETAILS

Sigma Aldrich - 654329

Packaging
1, 5 g in glass bottle