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

• ChemBase ID: 268045
• Molecular Formular: C13H21ClN4
• Molecular Mass: 268.78564
• Monoisotopic Mass: 268.14547437
• SMILES: c1(n2c(nn1)cccc2)C(NC(CC)CC)C.Cl
• Canonical SMILES: CCC(NC(c1nnc2n1cccc2)C)CC.Cl
• InChI: InChI=1S/C13H20N4.ClH/c1-4-11(5-2)14-10(3)13-16-15-12-8-6-7-9-17(12)13;/h6-11,14H,4-5H2,1-3H3;1H
• InChIKey: JZPGERMPHLHSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17167120
• PubChem SID: 164323955
• PubChem CID: 50988198

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9932294
• LogD (pH = 7.4): 0.6771613
• Log P: 1.817805
• Molar Refractivity: 71.4369 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): 1.883

Product Information

• Purity: 95%