3-(1H-pyrazol-5-yl)piperidine dihydrochloride

• ChemBase ID: 38245
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: c1([nH]ncc1)C1CNCCC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)c1ccn[nH]1.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-2-7(6-9-4-1)8-3-5-10-11-8;;/h3,5,7,9H,1-2,4,6H2,(H,10,11);2*1H
• InChIKey: DIDJOGZJCKOBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-5-yl)piperidine dihydrochloride
• IUPAC Traditional name: 3-(2H-pyrazol-3-yl)piperidine dihydrochloride
• Synonyms: 3-(2H-Pyrazol-3-yl)-piperidine dihydrochloride; 3-(1H-pyrazol-5-yl)piperidine dihydrochloride

Database IDs

• MDL Number: MFCD11839730
• PubChem SID: 161001552
• PubChem CID: 42961300

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.399716
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9428205
• LogD (pH = 7.4): -2.1117287
• Log P: 0.26609883
• Molar Refractivity: 45.0221 cm^3
• Polarizability: 17.059227 Å^3
• Polar Surface Area: 40.71 Å^2

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 0.362

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%