2,4-diazatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-imine

• ChemBase ID: 103014
• Molecular Formular: C11H9N3
• Molecular Mass: 183.20926
• Monoisotopic Mass: 183.0796473
• SMILES: N=c1[nH]c2cccc3cccc([nH]1)c23
• Canonical SMILES: N=c1[nH]c2cccc3c2c([nH]1)ccc3
• InChI: InChI=1S/C11H9N3/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8/h1-6H,(H3,12,13,14)
• InChIKey: UNDUSVBXIVZGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diazatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-imine
• IUPAC Traditional name: aminoperimidine
• Synonyms: 2-Perimidylammonium bromide; 2-AMINOPERIMIDINE

Database IDs

• CAS Number: 40835-96-9
• EC Number: 255-101-4
• PubChem SID: 162102892
• PubChem CID: 112416

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.22926374
• LogD (pH = 7.4): 0.6453878
• Log P: 2.1475477
• Molar Refractivity: 68.917 cm^3
• Polarizability: 21.987698 Å^3
• Polar Surface Area: 47.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02150357

Hydrobromide
Sesquihydrate
Nephelometric sulfate reagent.

REFERENCES

• Anal. Chem., 48: 639, (1976).