2,4-diazatricyclo[7.3.1.0?,??]trideca-1(12),2,5,7,9(13),10-hexaen-3-amine hydrobromide

• ChemBase ID: 100973
• Molecular Formular: C11H10BrN3
• Molecular Mass: 264.1212
• Monoisotopic Mass: 263.00580934
• SMILES: n1c([nH]c2c3c1cccc3ccc2)N.Br
• Canonical SMILES: Nc1nc2cccc3c2c([nH]1)ccc3.Br
• InChI: InChI=1S/C11H9N3.BrH/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8;/h1-6H,(H3,12,13,14);1H
• InChIKey: HFZUTZWRTHBWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diazatricyclo[7.3.1.0?,??]trideca-1(12),2,5,7,9(13),10-hexaen-3-amine hydrobromide; 2,4-diazatricyclo[7.3.1.0^5,^1^3]trideca-1(13),3,5,7,9,11-hexaen-3-amine hydrobromide
• IUPAC Traditional name: 2,4-diazatricyclo[7.3.1.0?,??]trideca-1(12),2,5,7,9(13),10-hexaen-3-amine hydrobromide; 2,4-diazatricyclo[7.3.1.0^5,^1^3]trideca-1(13),3,5,7,9,11-hexaen-3-amine hydrobromide
• Synonyms: 1H-perimidin-2-amine hydrobromide hydrate; 2-Perimidylammonium bromide; 2-Aminoperimidine hydrobromide sesquihydrate; 2-氨基萘嵌间二氮杂苯氢溴化物; 2-氨基萘嵌间二氮杂苯 氢溴酸盐 倍半水合物

Database IDs

• CAS Number: 40835-96-9; 40835-96-9(anhydrous)
• EC Number: 255-101-4
• MDL Number: MFCD00150088; MFCD00012749
• Beilstein Number: 3570810
• PubChem SID: 162087470; 24846250
• PubChem CID: 2724235

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23087107
• LogD (pH = 7.4): 0.31689772
• Log P: 1.6459001
• Molar Refractivity: 58.8576 cm^3
• Polarizability: 21.971033 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295-300 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (AT); 97%
• Quality: for the determination of SO42-
• Empirical Formula (Hill Notation): C11H9N3 · HBr · 1.5H2O

DETAILS

Sigma Aldrich - 09105

Other Notes
Nephelometric reagent for sulfate determination in trace levels1,2,3