(2-methylpentyl)({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl})amine dihydrochloride

• ChemBase ID: 268212
• Molecular Formular: C13H22Cl2N4
• Molecular Mass: 305.24658
• Monoisotopic Mass: 304.12215208
• SMILES: n12c(nnc1cccc2)CNCC(CCC)C.Cl.Cl
• Canonical SMILES: CCCC(CNCc1nnc2n1cccc2)C.Cl.Cl
• InChI: InChI=1S/C13H20N4.2ClH/c1-3-6-11(2)9-14-10-13-16-15-12-7-4-5-8-17(12)13;;/h4-5,7-8,11,14H,3,6,9-10H2,1-2H3;2*1H
• InChIKey: GJAKHRPRAGUAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547743
• PubChem SID: 164324122
• PubChem CID: 47003255

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1553746
• LogD (pH = 7.4): 0.54891825
• Log P: 1.5640535
• Molar Refractivity: 71.6738 cm^3
• Polarizability: 26.82494 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.193

Product Information

• Purity: 95%