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

• ChemBase ID: 251362
• Molecular Formular: C11H16Cl2N4
• Molecular Mass: 275.17754
• Monoisotopic Mass: 274.07520189
• SMILES: n12c(nnc1cccc2)C1CNCCC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)c1nnc2n1cccc2.Cl.Cl
• InChI: InChI=1S/C11H14N4.2ClH/c1-2-7-15-10(5-1)13-14-11(15)9-4-3-6-12-8-9;;/h1-2,5,7,9,12H,3-4,6,8H2;2*1H
• InChIKey: QXQVGNLLVUWFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07687102
• PubChem SID: 164307272
• PubChem CID: 16265012

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0083363
• LogD (pH = 7.4): -2.0146518
• Log P: 0.18164784
• Molar Refractivity: 60.8709 cm^3
• Polarizability: 22.328703 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 0.081

Product Information

• Purity: 95%
• Salt Data: 2HCl