3-N,6-dimethylquinoxaline-5,6-diamine

• ChemBase ID: 173986
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1c(cnc2c1c(c(cc2)NC)N)C
• Canonical SMILES: CNc1ccc2c(c1N)nc(cn2)C
• InChI: InChI=1S/C10H12N4/c1-6-5-13-8-4-3-7(12-2)9(11)10(8)14-6/h3-5,12H,11H2,1-2H3
• InChIKey: HMNOVNDXASSVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-N,6-dimethylquinoxaline-5,6-diamine
• IUPAC Traditional name: 3-N,6-dimethylquinoxaline-5,6-diamine
• Synonyms: N6,3-Dimethyl-5,6-quinoxalinediamine; 2-Methyl-7-methylamino-8-amino-quinoxaline

Database IDs

• CAS Number: 92116-67-1
• PubChem SID: 164229896
• PubChem CID: 151878

CALCULATED PROPERTIES

• Acid pKa: 17.389778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.06604334
• LogD (pH = 7.4): 0.07419576
• Log P: 0.074300714
• Molar Refractivity: 56.9361 cm^3
• Polarizability: 21.946516 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; Ethyl Acetate; Methanol
• Apperance: Black Solid

DETAILS

Toronto Research Chemicals - M322375

A proposed non-mutagenic quinoline compound

REFERENCES

• Grivas, S., et al.: Mut. Res., Gen. Toxicol. Test., 137, 29 (1984)