2-(2-aminoethyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride

• ChemBase ID: 261833
• Molecular Formular: C8H11ClN4O
• Molecular Mass: 214.65214
• Monoisotopic Mass: 214.06213867
• SMILES: n12c(=O)n(nc1cccc2)CCN.Cl
• Canonical SMILES: NCCn1nc2n(c1=O)cccc2.Cl
• InChI: InChI=1S/C8H10N4O.ClH/c9-4-6-12-8(13)11-5-2-1-3-7(11)10-12;/h1-3,5H,4,6,9H2;1H
• InChIKey: FOFMURBNHUJIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride
• IUPAC Traditional name: 2-(2-aminoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride
• Synonyms: 2-(2-aminoethyl)-2H,3H-[1,2,4]triazolo[3,4-a]pyridin-3-one hydrochloride

Database IDs

• MDL Number: MFCD12913003
• PubChem SID: 164317743
• PubChem CID: 45791912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.890997
• LogD (pH = 7.4): -1.3927392
• Log P: -0.08601593
• Molar Refractivity: 49.5915 cm^3
• Polarizability: 18.14388 Å^3
• Polar Surface Area: 61.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 0.123

Product Information

• Purity: 95%