1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine

• ChemBase ID: 101652
• Molecular Formular: C15H24BN3O2
• Molecular Mass: 289.18096
• Monoisotopic Mass: 289.19615742
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(N2CCNCC2)ncc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnc(c1)N1CCNCC1
• InChI: InChI=1S/C15H24BN3O2/c1-14(2)15(3,4)21-16(20-14)12-5-6-18-13(11-12)19-9-7-17-8-10-19/h5-6,11,17H,7-10H2,1-4H3
• InChIKey: LOZSSHYLDBDYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
• Synonyms: 2-(1-Piperazinyl)-4-pyridineboronic acid pinacol ester; 2-(1-Piperazinyl)pyridine-4-boronic acid pinacol ester; 2-(Piperazin-1-yl)pyridine-4-boronic acid, pinacol ester; 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridyl]piperazine; 2-(1-Piperazino)pyridine-4-boronic acid pinacol ester; 2-(1-哌嗪基)-4-吡啶硼酸频哪醇酯; 2-(1-哌嗪基)吡啶-4-硼酸频哪醇酯; 2-(1-哌嗪)吡啶-4-硼酸频哪酯

Database IDs

• CAS Number: 871125-87-0; 957198-31-1
• MDL Number: MFCD06795687
• PubChem SID: 24884032; 162086850
• PubChem CID: 16217948

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.115190305
• LogD (pH = 7.4): 1.6049007
• Log P: 2.9914
• Molar Refractivity: 79.0537 cm^3
• Polarizability: 32.405754 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °C; 112-116°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C15H24BN3O2

DETAILS

Sigma Aldrich - 654361

Packaging
1 g in glass bottle