1,3,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-4-amine; methane

• ChemBase ID: 160066
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: c1ccc2n(c1)c1c(ccc(n1)N)n2.C
• Canonical SMILES: Nc1ccc2c(n1)n1ccccc1n2.C
• InChI: InChI=1S/C10H8N4.CH4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7;/h1-6H,(H2,11,13);1H4
• InChIKey: ZQGAPBSOANYGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-4-amine; methane
• IUPAC Traditional name: 1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-4-amine; methane
• Synonyms: Pyrido[3',2':4,5]imidazo[1,2-a]pyridin-2-amine Dihydrochloride; Dipyrido[1,2-a:3',2'-d]imidazol-2-amine Dihydrochloride; Glu-P-2; 2-Aminodipyrido[1,2-a:3',2'-d]imidazole Dihydrochloride

Database IDs

• PubChem SID: 162254201
• PubChem CID: 71313216

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0754075
• LogD (pH = 7.4): 1.0795459
• Log P: 1.0795988
• Molar Refractivity: 54.7017 cm^3
• Polarizability: 20.365927 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Greenish Yellow to Brown Solid
• Melting Point: >256°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A608801

Glu-P2 is highly mutagenic in the Ames test. Studies have shown that broiled fish, fried beef, commercial beef extracts and protein pyrolsylates contain this mutagen.

REFERENCES

• Sugimura, T., et al.: Cancer, 49, 1970 (1982)
• Ohgaki, H., et al.,: Carcinogenesis, 5, 921 (1982)
• Mutation Research, 187, 99-103 (1982)
• Sugimura, T., et al.: Mutation Research, 290, 43 (1982)
• Eisenbrand & Tang: Toxicology, 84, 1 (1993)