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

• ChemBase ID: 268209
• Molecular Formular: C12H20Cl2N4
• Molecular Mass: 291.22
• Monoisotopic Mass: 290.10650202
• SMILES: c1(n2c(nn1)cccc2)C(NC(CC)C)C.Cl.Cl
• Canonical SMILES: CCC(NC(c1nnc2n1cccc2)C)C.Cl.Cl
• InChI: InChI=1S/C12H18N4.2ClH/c1-4-9(2)13-10(3)12-15-14-11-7-5-6-8-16(11)12;;/h5-10,13H,4H2,1-3H3;2*1H
• InChIKey: IAMMDKGBTISYCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622066
• PubChem SID: 164324119
• PubChem CID: 47003253

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.407795
• LogD (pH = 7.4): 0.30095282
• Log P: 1.2952827
• Molar Refractivity: 66.9129 cm^3
• Polarizability: 24.98076 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.354

Product Information

• Purity: 95%