2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepin-1-ium; tribroman-2-uide

• ChemBase ID: 302491
• Molecular Formular: C9H17Br3N2
• Molecular Mass: 392.95668
• Monoisotopic Mass: 389.89418455
• SMILES: C1CCC2=[NH+]CCCN2CC1.Br[Br-]Br
• Canonical SMILES: C1CCC2=[NH+]CCCN2CC1.Br[Br-]Br
• InChI: InChI=1S/C9H16N2.Br3/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-3-2/h1-8H2;/q;-1/p+1
• InChIKey: DPWBUJYBOOWMLB-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepin-1-ium; tribroman-2-uide
• IUPAC Traditional name: 2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepin-1-ium; tribroman-2-uide
• Synonyms: DBUHBr_3; 1,8-Diazabicyclo[5.4.0]undec-7-ene hydrobromide perbromide; 1,8-Diazabicyclo[5.4.0]undec-7-ene hydrotribromide; 1,8-二氮双环[5.4.0]十一烯溴酸盐

Database IDs

• CAS Number: 138666-59-8
• EC Number: 000-000-0
• MDL Number: MFCD00191982

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.607904
• LogD (pH = 7.4): -1.5941415
• Log P: 0.80737644
• Molar Refractivity: 57.8197 cm^3
• Polarizability: 18.000723 Å^3
• Polar Surface Area: 17.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122°C

Safety Information

• Storage Warning: Moisture & Light Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%

REFERENCES

• Reagent for high-yield aromatic bromination under mild conditions: J. Org. Chem., 57, 2740 (1992).