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

• ChemBase ID: 268233
• Molecular Formular: C13H22Cl2N4
• Molecular Mass: 305.24658
• Monoisotopic Mass: 304.12215208
• SMILES: n12c(nnc1cccc2)C(NCCC(C)C)C.Cl.Cl
• Canonical SMILES: CC(CCNC(c1nnc2n1cccc2)C)C.Cl.Cl
• InChI: InChI=1S/C13H20N4.2ClH/c1-10(2)7-8-14-11(3)13-16-15-12-6-4-5-9-17(12)13;;/h4-6,9-11,14H,7-8H2,1-3H3;2*1H
• InChIKey: IKOONPFTBYUTND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622068
• PubChem SID: 164324143
• PubChem CID: 47003257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0779922
• LogD (pH = 7.4): 0.63442534
• Log P: 1.6102954
• Molar Refractivity: 71.6437 cm^3
• Polarizability: 26.824688 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.973

Product Information

• Purity: 95%