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

• ChemBase ID: 77838
• Molecular Formular: C11H13ClN4O
• Molecular Mass: 252.70012
• Monoisotopic Mass: 252.07778874
• SMILES: n12c3c(ccc(n3)N)nc1c(ccc2)C.O.Cl
• Canonical SMILES: Nc1ccc2c(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
• InChIKey: WSBNFZWVPJAQMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-4-amine hydrate hydrochloride; 10-methyl-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-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-4-amine hydrate hydrochloride; 10-methyl-1,3,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaen-4-amine hydrate hydrochloride
• Synonyms: 6-Methylpyrido[3',2':4,5]imidazo[1,2-a]pyridin-2-amine Monohydrochloride Monohydrate; Glu-P 1; 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole Hydrochloride Hydrate; 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole hydrochloride monohydrate; Glu-P-1; 2-AMINO-6-METHYLDIPYRIDO-[1,2-a:3',2'-d] IMIDAZOLE

Database IDs

• CAS Number: 67730-11-4; 210049-10-8
• MDL Number: MFCD00210744
• PubChem SID: 162042689
• PubChem CID: 24837711

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

• Solubility: Moderately Solubility in Water
• Apperance: Pale Yellow Crystalline Powder
• Melting Point: >300°C

Safety Information

• Storage Condition: -20°C, Protect from light; Hygroscopic, Refrigerator, Under Inert Atmosphere
• Storage Warning: Toxic/Light Sensitive/Store at room temperature

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02154188

(Glu-P-1) Hydrochloride Hydrate Purity: ≥98%

Apollo Scientific Ltd - OR1610T

A Mutagen.

Toronto Research Chemicals - A616100

A 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)