4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]piperidine hydrochloride

• ChemBase ID: 89544
• Molecular Formular: C14H25BClN3O2
• Molecular Mass: 313.6312
• Monoisotopic Mass: 313.17283514
• SMILES: B1(c2cn(C3CCNCC3)nc2)OC(C)(C)C(O1)(C)C.Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)C1CCNCC1.Cl
• InChI: InChI=1S/C14H24BN3O2.ClH/c1-13(2)14(3,4)20-15(19-13)11-9-17-18(10-11)12-5-7-16-8-6-12;/h9-10,12,16H,5-8H2,1-4H3;1H
• InChIKey: RQDQQBQYIWUHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]piperidine hydrochloride
• IUPAC Traditional name: 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine hydrochloride
• Synonyms: 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]piperidine hydrochloride; 1-(Piperidin-4-yl)-4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole hydrochloride; 1-(Piperidin-4-yl)-1H-pyrazole-4-boronic acid, pinacol ester hydrochloride

Database IDs

• CAS Number: 1175273-62-7
• PubChem SID: 162076421
• PubChem CID: 66759182

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.778086
• LogD (pH = 7.4): -0.8809252
• Log P: 1.789
• Molar Refractivity: 84.7729 cm^3
• Polarizability: 30.7404 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon