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

• ChemBase ID: 268208
• Molecular Formular: C13H22Cl2N4
• Molecular Mass: 305.24658
• Monoisotopic Mass: 304.12215208
• SMILES: n12c(nnc1cccc2)C(NCC(CC)C)C.Cl.Cl
• Canonical SMILES: CCC(CNC(c1nnc2n1cccc2)C)C.Cl.Cl
• InChI: InChI=1S/C13H20N4.2ClH/c1-4-10(2)9-14-11(3)13-16-15-12-7-5-6-8-17(12)13;;/h5-8,10-11,14H,4,9H2,1-3H3;2*1H
• InChIKey: ZJHUDWULZJZPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547741
• PubChem SID: 164324118
• PubChem CID: 47003252

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.089915
• LogD (pH = 7.4): 0.59454864
• Log P: 1.6882491
• Molar Refractivity: 71.5667 cm^3
• Polarizability: 26.824688 Å^3
• Polar Surface Area: 42.22 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.973

Product Information

• Purity: 95%