(4,5,6-13C3)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-4-amine hydrochloride

• ChemBase ID: 160067
• Molecular Formular: C10H9ClN4
• Molecular Mass: 223.63622451
• Monoisotopic Mass: 223.0616385
• SMILES: c1ccc2n(c1)c1c([13cH][13cH][13c](n1)N)n2.Cl
• Canonical SMILES: N[13c]1[13cH][13cH]c2c(n1)n1ccccc1n2.Cl
• InChI: InChI=1S/C10H8N4.ClH/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7;/h1-6H,(H2,11,13);1H/i4+1,5+1,8+1
• InChIKey: DSPLNNJIMIPTPE-LXHLNCTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5,6-^1^3C₃)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-4-amine hydrochloride
• IUPAC Traditional name: (4,5,6-^1^3C₃)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-4-amine hydrochloride
• Synonyms: Glu-P-2-13C3; Pyrido[3',2':4,5]imidazo[1,2-a]pyridin-2-amine-13C3; Dipyrido[1,2-a:3',2'-d]imidazol-2-amine-13C3; 2-Aminodipyrido[1,2-a:3',2-D]imidazole-13C3 Hydrochloride

Database IDs

• PubChem SID: 162254202
• PubChem CID: 46780262

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

DETAILS

Toronto Research Chemicals - A608802

Labelled 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)