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

• ChemBase ID: 101649
• Molecular Formular: C18H27BN2O3
• Molecular Mass: 330.22958
• Monoisotopic Mass: 330.21147313
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(C(=O)N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)15-8-6-14(7-9-15)16(22)21-12-10-20(5)11-13-21/h6-9H,10-13H2,1-5H3
• InChIKey: TXCDVBDHDQAWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine
• Synonyms: 4-(4-Methylpiperazine-1-carbonyl)phenylboronic acid, pinacol ester; 1-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine; 4-(4-Methyl-1-piperazinylcarbonyl)benzeneboronic acid pinacol ester; (4-METHYLPIPERAZINE-1-YL)[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]METHANONE; 4-(4-Methylpiperazine-1-carbonyl)phenylboronic acid pinacol ester; 4-(4-甲基哌嗪-1-羰基)苯硼酸频哪酯; 4-(4-甲基哌嗪-1-羰基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 832114-06-4
• MDL Number: MFCD05863914
• PubChem SID: 162087134
• PubChem CID: 2760030

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5133847
• LogD (pH = 7.4): 2.7458243
• Log P: 2.8458
• Molar Refractivity: 90.635 cm^3
• Polarizability: 36.83524 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-114 °C; 110-113°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 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: 97%; 98%
• Empirical Formula (Hill Notation): C18H27BN2O3

DETAILS

Sigma Aldrich - 706175

Packaging
1, 5 g in glass bottle