3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}propan-1-amine dihydrochloride

• ChemBase ID: 241367
• Molecular Formular: C9H18Cl2N4
• Molecular Mass: 253.17202
• Monoisotopic Mass: 252.09085196
• SMILES: n12c(nnc1CCCN)CCCC2.Cl.Cl
• Canonical SMILES: NCCCc1nnc2n1CCCC2.Cl.Cl
• InChI: InChI=1S/C9H16N4.2ClH/c10-6-3-5-9-12-11-8-4-1-2-7-13(8)9;;/h1-7,10H2;2*1H
• InChIKey: YPKRLPYHJBOQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}propan-1-amine dihydrochloride
• IUPAC Traditional name: 3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}propan-1-amine dihydrochloride
• Synonyms: 3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}propan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD22421867
• PubChem SID: 164297277
• PubChem CID: 71756774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3851798
• LogD (pH = 7.4): -2.8580484
• Log P: -0.3627546
• Molar Refractivity: 53.3175 cm^3
• Polarizability: 19.715588 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): -0.798

Product Information

• Purity: 95%