6,11-dimethyl-10-oxa-2,4,6-triazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-amine

• ChemBase ID: 160032
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: c12c(cc3c(n1)nc(n3C)N)oc(c2)C
• Canonical SMILES: Cc1cc2c(o1)cc1c(n2)nc(n1C)N
• InChI: InChI=1S/C10H10N4O/c1-5-3-6-8(15-5)4-7-9(12-6)13-10(11)14(7)2/h3-4H,1-2H3,(H2,11,12,13)
• InChIKey: MUFPYNUSILUNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,11-dimethyl-10-oxa-2,4,6-triazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),4,8,11-pentaen-5-amine
• IUPAC Traditional name: 6,11-dimethyl-10-oxa-2,4,6-triazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),4,8,11-pentaen-5-amine
• Synonyms: 1,6-Dimethyl-1H-furo[3,2-b]imidazo[4,5-e]pyridin-2-amine; IFP; 2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 357383-27-8
• PubChem SID: 162254167
• PubChem CID: 71313206

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0757766
• LogD (pH = 7.4): 1.1887023
• Log P: 1.1903713
• Molar Refractivity: 57.0736 cm^3
• Polarizability: 22.134628 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A605070

2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine is a heterocyclic aromatic amines (HAAs) as potential human carcinogen. 2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine is formed in beef, pork, and chicken cooked to various levels of doneness.

REFERENCES

• Knize, M., et al.: Food Chem. Toxicol., 32, 595 (1994)
• Sinha, R., et al.: Cancer Res., 55, 4516 (1994)
• Sinha, R., et al.: Mutat Res., 506 197 (1994)