(2S)-2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrrolidine dihydrochloride

• ChemBase ID: 250690
• Molecular Formular: C10H14Cl2N4
• Molecular Mass: 261.15096
• Monoisotopic Mass: 260.05955183
• SMILES: n12c(nnc1cccc2)[C@H]1NCCC1.Cl.Cl
• Canonical SMILES: C1CN[C@@H](C1)c1nnc2n1cccc2.Cl.Cl
• InChI: InChI=1S/C10H12N4.2ClH/c1-2-7-14-9(5-1)12-13-10(14)8-4-3-6-11-8;;/h1-2,5,7-8,11H,3-4,6H2;2*1H/t8-;;/m0../s1
• InChIKey: VCQKJNFGHBYGNZ-JZGIKJSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrrolidine dihydrochloride
• IUPAC Traditional name: (2S)-2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrrolidine dihydrochloride
• Synonyms: 3-[(2S)-pyrrolidin-2-yl][1,2,4]triazolo[4,3-a]pyridine dihydrochloride

Database IDs

• MDL Number: MFCD08273541
• PubChem SID: 164306600
• PubChem CID: 16264399

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9758527
• LogD (pH = 7.4): -1.4838886
• Log P: 0.0483668
• Molar Refractivity: 56.0139 cm^3
• Polarizability: 20.565294 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 0.102

Product Information

• Purity: 95%
• Salt Data: 2HCl