2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethan-1-amine hydrochloride

• ChemBase ID: 249558
• Molecular Formular: C8H11ClN4
• Molecular Mass: 198.65274
• Monoisotopic Mass: 198.06722405
• SMILES: n12c(nnc1CCN)cccc2.Cl
• Canonical SMILES: NCCc1nnc2n1cccc2.Cl
• InChI: InChI=1S/C8H10N4.ClH/c9-5-4-8-11-10-7-3-1-2-6-12(7)8;/h1-3,6H,4-5,9H2;1H
• InChIKey: BZJDKOPKUXVJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethanamine hydrochloride
• Synonyms: 2-[1,2,4]triazolo[4,3-a]pyridin-3-ylethanamine hydrochloride

Database IDs

• CAS Number: 93113-11-2
• MDL Number: MFCD08447156
• PubChem SID: 164305468
• PubChem CID: 43810444

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.763554
• LogD (pH = 7.4): -2.9174182
• Log P: -0.7649546
• Molar Refractivity: 48.6524 cm^3
• Polarizability: 17.533443 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -0.979

Product Information

• Purity: 95%
• Salt Data: HCl