1-{2-[(6-amino-5-nitropyridin-2-yl)amino]ethyl}guanidine hydrochloride

• ChemBase ID: 160339
• Molecular Formular: C8H14ClN7O2
• Molecular Mass: 275.69546
• Monoisotopic Mass: 275.0897504
• SMILES: c1(ccc(c(n1)N)[N+](=O)[O-])NCCNC(=N)N.Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1N)NCCNC(=N)N.Cl
• InChI: InChI=1S/C8H13N7O2.ClH/c9-7-5(15(16)17)1-2-6(14-7)12-3-4-13-8(10)11;/h1-2H,3-4H2,(H3,9,12,14)(H4,10,11,13);1H
• InChIKey: NQOJKIBPWZPNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(6-amino-5-nitropyridin-2-yl)amino]ethyl}guanidine hydrochloride
• IUPAC Traditional name: 1-{2-[(6-amino-5-nitropyridin-2-yl)amino]ethyl}guanidine hydrochloride
• Synonyms: N-[2-[(6-Amino-5-nitro-2-pyridinyl)amino]ethyl]guanidine Hydrochloride

Database IDs

• CAS Number: 1246816-36-3
• PubChem SID: 162254474
• PubChem CID: 53435023

CALCULATED PROPERTIES

• Acid pKa: 16.690617
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -2.368746
• LogD (pH = 7.4): -2.3637187
• Log P: 0.04757025
• Molar Refractivity: 75.4114 cm^3
• Polarizability: 22.241964 Å^3
• Polar Surface Area: 158.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A618430

It is an intermediate in the preparation of glycogen synthase kinase-3 (GSK-3) inhibitors.