4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine dihydrochloride

• ChemBase ID: 249858
• Molecular Formular: C11H16Cl2N4
• Molecular Mass: 275.17754
• Monoisotopic Mass: 274.07520189
• SMILES: n12c(nnc1cccc2)C1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)c1nnc2n1cccc2.Cl.Cl
• InChI: InChI=1S/C11H14N4.2ClH/c1-2-8-15-10(3-1)13-14-11(15)9-4-6-12-7-5-9;;/h1-3,8-9,12H,4-7H2;2*1H
• InChIKey: RHVSNIWPABHPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine dihydrochloride
• IUPAC Traditional name: 4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine dihydrochloride
• Synonyms: 3-piperidin-4-yl[1,2,4]triazolo[4,3-a]pyridine dihydrochloride

Database IDs

• MDL Number: MFCD07702617
• PubChem SID: 164305768
• PubChem CID: 16249210

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.193672
• LogD (pH = 7.4): -2.4893234
• Log P: 0.025740383
• Molar Refractivity: 61.0249 cm^3
• Polarizability: 22.328854 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): -0.069

Product Information

• Purity: 95%
• Salt Data: 2HCl