2,5-diazabicyclo[2.2.1]heptane-2,5-diium dibromide

• ChemBase ID: 302656
• Molecular Formular: C5H12Br2N2
• Molecular Mass: 259.97018
• Monoisotopic Mass: 257.93672239
• SMILES: C1C2C[NH2+]C1C[NH2+]2.[Br-].[Br-]
• Canonical SMILES: [NH2+]1CC2CC1C[NH2+]2.[Br-].[Br-]
• InChI: InChI=1S/C5H10N2.2BrH/c1-4-2-6-5(1)3-7-4;;/h4-7H,1-3H2;2*1H
• InChIKey: ISYQWKOXKGJREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diazabicyclo[2.2.1]heptane-2,5-diium dibromide
• IUPAC Traditional name: 2,5-diazabicyclo[2.2.1]heptane-2,5-diium dibromide
• Synonyms: (1S,2S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide; (1S,2S)-2,5-二氮双环[2.2.1]庚烷二氢溴酸盐

Database IDs

• CAS Number: 132747-20-7
• MDL Number: MFCD08272741
• Beilstein Number: 4258260

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -4.121985
• LogD (pH = 7.4): -3.230615
• Log P: -0.7208379
• Molar Refractivity: 50.5154 cm^3
• Polarizability: 11.408504 Å^3
• Polar Surface Area: 33.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 290°C dec.
• Optical Rotation: +22 (c=1 in water)

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%