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

• ChemBase ID: 55336
• Molecular Formular: C9H17Cl2N3
• Molecular Mass: 238.15738
• Monoisotopic Mass: 237.07995292
• SMILES: C1CNCCC1Cn1nccc1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)Cn1cccn1.Cl.Cl
• InChI: InChI=1S/C9H15N3.2ClH/c1-4-11-12(7-1)8-9-2-5-10-6-3-9;;/h1,4,7,9-10H,2-3,5-6,8H2;2*1H
• InChIKey: AKVUEHPEOMOCED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 956075-57-3
• MDL Number: MFCD16036183
• PubChem SID: 162060099
• PubChem CID: 54759129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.726142
• LogD (pH = 7.4): -2.266576
• Log P: 0.5054648
• Molar Refractivity: 59.9358 cm^3
• Polarizability: 18.90161 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false