2,5-diazabicyclo[2.2.1]heptane dihydrobromide

• ChemBase ID: 156855
• Molecular Formular: C5H12Br2N2
• Molecular Mass: 259.97018
• Monoisotopic Mass: 257.93672239
• SMILES: C1C2CNC1CN2.Br.Br
• Canonical SMILES: N1CC2CC1CN2.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 dihydrobromide
• IUPAC Traditional name: 2,5-diazabicyclo[2.2.1]heptane dihydrobromide
• Synonyms: (1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide; (1S,4S)-2,5-二氮双环[2.2.1]庚烷 二氢溴酸

Database IDs

• CAS Number: 132747-20-7
• MDL Number: MFCD01321289
• Beilstein Number: 3616942
• PubChem SID: 162250992
• PubChem CID: 16213147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.121985
• LogD (pH = 7.4): -3.230615
• Log P: -0.7208379
• Molar Refractivity: 27.6856 cm^3
• Polarizability: 11.537066 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +20±2°, c = 1 in H2O

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98.0% (AT)
• Grade: purum
• Empirical Formula (Hill Notation): C5H10N2 · 2HBr