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

• ChemBase ID: 268016
• Molecular Formular: C12H20Cl2N4
• Molecular Mass: 291.22
• Monoisotopic Mass: 290.10650202
• SMILES: n12c(nnc1cccc2)CNCC(CC)C.Cl.Cl
• Canonical SMILES: CCC(CNCc1nnc2n1cccc2)C.Cl.Cl
• InChI: InChI=1S/C12H18N4.2ClH/c1-3-10(2)8-13-9-12-15-14-11-6-4-5-7-16(11)12;;/h4-7,10,13H,3,8-9H2,1-2H3;2*1H
• InChIKey: ILCCRHMASSAVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547705
• PubChem SID: 164323926
• PubChem CID: 47003197

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6002291
• LogD (pH = 7.4): 0.103981964
• Log P: 1.1194849
• Molar Refractivity: 67.0728 cm^3
• Polarizability: 24.981012 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.664

Product Information

• Purity: 95%