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

• ChemBase ID: 267875
• Molecular Formular: C13H21ClN4
• Molecular Mass: 268.78564
• Monoisotopic Mass: 268.14547437
• SMILES: c1(n2c(nn1)cccc2)C(NC(CCC)C)C.Cl
• Canonical SMILES: CCCC(NC(c1nnc2n1cccc2)C)C.Cl
• InChI: InChI=1S/C13H20N4.ClH/c1-4-7-10(2)14-11(3)13-16-15-12-8-5-6-9-17(12)13;/h5-6,8-11,14H,4,7H2,1-3H3;1H
• InChIKey: OHGNMHYILPQUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622042
• PubChem SID: 164323785
• PubChem CID: 47003142

CALCULATED PROPERTIES

• Log P: 1.7398514
• Molar Refractivity: 71.5139 cm^3
• Polarizability: 26.824688 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9827261
• LogD (pH = 7.4): 0.7206579

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.883

Product Information

• Purity: 95%