(1S)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethan-1-amine dihydrochloride

• ChemBase ID: 250691
• Molecular Formular: C8H12Cl2N4
• Molecular Mass: 235.11368
• Monoisotopic Mass: 234.04390176
• SMILES: n12c(nnc1cccc2)[C@@H](N)C.Cl.Cl
• Canonical SMILES: C[C@@H](c1nnc2n1cccc2)N.Cl.Cl
• InChI: InChI=1S/C8H10N4.2ClH/c1-6(9)8-11-10-7-4-2-3-5-12(7)8;;/h2-6H,9H2,1H3;2*1H/t6-;;/m0../s1
• InChIKey: YKPQHXMMWLRNHY-ILKKLZGPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08273539
• PubChem SID: 164306601
• PubChem CID: 20849982

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9831648
• LogD (pH = 7.4): -1.3133374
• Log P: -0.4332031
• Molar Refractivity: 48.4469 cm^3
• Polarizability: 17.610865 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): -0.429

Product Information

• Purity: 95%
• Salt Data: 2HCl