tert-butyl 4-[2-hydroxy-2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperazine-1-carboxylate dihydrochloride

• ChemBase ID: 283147
• Molecular Formular: C15H28Cl2N4O3
• Molecular Mass: 383.31382
• Monoisotopic Mass: 382.15384614
• SMILES: c1(cn(nc1)C)C(CN1CCN(C(=O)OC(C)(C)C)CC1)O.Cl.Cl
• Canonical SMILES: O=C(N1CCN(CC1)CC(c1cnn(c1)C)O)OC(C)(C)C.Cl.Cl
• InChI: InChI=1S/C15H26N4O3.2ClH/c1-15(2,3)22-14(21)19-7-5-18(6-8-19)11-13(20)12-9-16-17(4)10-12;;/h9-10,13,20H,5-8,11H2,1-4H3;2*1H
• InChIKey: GZARREQZWJCFEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-hydroxy-2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperazine-1-carboxylate dihydrochloride
• IUPAC Traditional name: tert-butyl 4-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxylate dihydrochloride
• Synonyms: tert-butyl 4-[2-hydroxy-2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperazine-1-carboxylate dihydrochloride

Database IDs

• MDL Number: MFCD20441750
• PubChem SID: 180668678
• PubChem CID: 54595636

CALCULATED PROPERTIES

• Acid pKa: 13.795337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31445915
• LogD (pH = 7.4): 0.43318406
• Log P: 0.4594324
• Molar Refractivity: 95.2171 cm^3
• Polarizability: 32.50213 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.259

Product Information

• Purity: 95%