(2-methylbutyl)(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)amine dihydrochloride

• ChemBase ID: 269207
• Molecular Formular: C13H22Cl2N4
• Molecular Mass: 305.24658
• Monoisotopic Mass: 304.12215208
• SMILES: n12c(nnc1CCNCC(CC)C)cccc2.Cl.Cl
• Canonical SMILES: CCC(CNCCc1nnc2n1cccc2)C.Cl.Cl
• InChI: InChI=1S/C13H20N4.2ClH/c1-3-11(2)10-14-8-7-13-16-15-12-6-4-5-9-17(12)13;;/h4-6,9,11,14H,3,7-8,10H2,1-2H3;2*1H
• InChIKey: SMHCREDUJMFXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylbutyl)(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)amine dihydrochloride
• IUPAC Traditional name: (2-methylbutyl)(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)amine dihydrochloride
• Synonyms: (2-methylbutyl)(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)amine dihydrochloride

Database IDs

• MDL Number: MFCD17167129
• PubChem SID: 164325117
• PubChem CID: 50988328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8663751
• LogD (pH = 7.4): -1.2184712
• Log P: 1.3564976
• Molar Refractivity: 71.7722 cm^3
• Polarizability: 26.745735 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.503

Product Information

• Purity: 95%