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

• ChemBase ID: 160284
• Molecular Formular: C11H13ClN4O
• Molecular Mass: 255.67808451
• Monoisotopic Mass: 255.08785325
• SMILES: c1cc(c2n(c1)c1c([13cH][13cH][13c](n1)N)n2)C.Cl.O
• Canonical SMILES: N[13c]1[13cH][13cH]c2c(n1)n1cccc(c1n2)C.O.Cl
• InChI: InChI=1S/C11H10N4.ClH.H2O/c1-7-3-2-6-15-10(7)13-8-4-5-9(12)14-11(8)15;;/h2-6H,1H3,(H2,12,14);1H;1H2/i4+1,5+1,9+1
• InChIKey: WSBNFZWVPJAQMQ-URHMDNMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl(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 hydrate hydrochloride
• IUPAC Traditional name: 10-methyl(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 hydrate hydrochloride
• Synonyms: Glu-P-1-13C3; 6-Methylpyrido[3',2':4,5]imidazo[1,2-a]pyridin-2-amine-13C3 Monohydrochloride Monohydrate; 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole-13C3 Hydrochloride Hydrate

Database IDs

• PubChem SID: 162254419
• PubChem CID: 46780304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.585304
• LogD (pH = 7.4): 1.5929222
• Log P: 1.5930202
• Molar Refractivity: 59.7429 cm^3
• Polarizability: 22.131495 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: N/A

DETAILS

Toronto Research Chemicals - A616102

A labelled mutagenic component isolated from L-glutamic acid pyrolysate.

REFERENCES

• Sugimura, T., et al.: Cancer, 49, 1970 (1982)
• Sugimura, T., et al.: Mutation Research, 290, 43 (1982)
• Eisenbrand & Tang: Toxicology, 84, 1 (1993)