ethyl 5-amino-1-(piperidin-4-yl)-1H-pyrazole-4-carboxylate dihydrochloride

• ChemBase ID: 275362
• Molecular Formular: C11H20Cl2N4O2
• Molecular Mass: 311.2081
• Monoisotopic Mass: 310.09633126
• SMILES: c1(c(cnn1C1CCNCC1)C(=O)OCC)N.Cl.Cl
• Canonical SMILES: CCOC(=O)c1cnn(c1N)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H18N4O2.2ClH/c1-2-17-11(16)9-7-14-15(10(9)12)8-3-5-13-6-4-8;;/h7-8,13H,2-6,12H2,1H3;2*1H
• InChIKey: GGZYMBPRBIZDIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(piperidin-4-yl)-1H-pyrazole-4-carboxylate dihydrochloride
• IUPAC Traditional name: ethyl 5-amino-1-(piperidin-4-yl)pyrazole-4-carboxylate dihydrochloride
• Synonyms: ethyl 5-amino-1-piperidin-4-yl-1H-pyrazole-4-carboxylate dihydrochloride

Database IDs

• MDL Number: MFCD18917338
• PubChem SID: 164331272
• PubChem CID: 54593650

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9090114
• LogD (pH = 7.4): -2.292888
• Log P: 0.31551403
• Molar Refractivity: 75.8454 cm^3
• Polarizability: 24.502855 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): -0.079

Product Information

• Purity: 95%