4-(1H-pyrazol-1-yl)piperidine dihydrochloride

• ChemBase ID: 259262
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: n1(nccc1)C1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)n1cccn1.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-4-10-11(7-1)8-2-5-9-6-3-8;;/h1,4,7-9H,2-3,5-6H2;2*1H
• InChIKey: LTPXWAXYEKDNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)piperidine dihydrochloride
• IUPAC Traditional name: 4-(pyrazol-1-yl)piperidine dihydrochloride
• Synonyms: 4-(1H-pyrazol-1-yl)piperidine dihydrochloride

Database IDs

• MDL Number: MFCD11858004
• PubChem SID: 164315172
• PubChem CID: 45791409

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1795661
• LogD (pH = 7.4): -2.5636106
• Log P: 0.044864062
• Molar Refractivity: 55.1178 cm^3
• Polarizability: 17.05874 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): -0.131

Product Information

• Purity: 95%