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

• ChemBase ID: 268046
• Molecular Formular: C13H21ClN4
• Molecular Mass: 268.78564
• Monoisotopic Mass: 268.14547437
• SMILES: n12c(nnc1cccc2)CNC(CCCC)C.Cl
• Canonical SMILES: CCCCC(NCc1nnc2n1cccc2)C.Cl
• InChI: InChI=1S/C13H20N4.ClH/c1-3-4-7-11(2)14-10-13-16-15-12-8-5-6-9-17(12)13;/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3;1H
• InChIKey: AQPHPZJDXZKWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622050
• PubChem SID: 164323956
• PubChem CID: 47003203

CALCULATED PROPERTIES

• Polarizability: 26.82494 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0429305
• LogD (pH = 7.4): 0.67588186
• Log P: 1.6156558
• Molar Refractivity: 71.621 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.103

Product Information

• Purity: 95%