4-(1H-1,2,3-triazol-1-yl)piperidine dihydrochloride

• ChemBase ID: 241704
• Molecular Formular: C7H14Cl2N4
• Molecular Mass: 225.11886
• Monoisotopic Mass: 224.05955183
• SMILES: n1n(ccn1)C1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)n1ccnn1.Cl.Cl
• InChI: InChI=1S/C7H12N4.2ClH/c1-3-8-4-2-7(1)11-6-5-9-10-11;;/h5-8H,1-4H2;2*1H
• InChIKey: CHMSJTQAAJNALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3-triazol-1-yl)piperidine dihydrochloride
• IUPAC Traditional name: 4-(1,2,3-triazol-1-yl)piperidine dihydrochloride
• Synonyms: 4-(1H-1,2,3-triazol-1-yl)piperidine dihydrochloride

Database IDs

• MDL Number: MFCD22565900
• PubChem SID: 164297614
• PubChem CID: 71756844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5603228
• LogD (pH = 7.4): -2.9444194
• Log P: -0.33601177
• Molar Refractivity: 53.4748 cm^3
• Polarizability: 16.189745 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.918

Product Information

• Purity: 95%