2,5-diazabicyclo[2.2.1]heptane

• ChemBase ID: 802694
• Molecular Formular: C5H10N2
• Molecular Mass: 98.1463
• Monoisotopic Mass: 98.08439833
• SMILES: C12CC(CN1)NC2
• Canonical SMILES: N1CC2CC1CN2
• InChI: InChI=1S/C5H10N2/c1-4-2-6-5(1)3-7-4/h4-7H,1-3H2
• InChIKey: UKHJNJFJCGBKSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diazabicyclo[2.2.1]heptane
• IUPAC Traditional name: 2,5-diazabicyclo[2.2.1]heptane
• Synonyms: 2,5-DIAZABICYCLO[2.2.1]HEPTANE

Database IDs

• CAS Number: 132339-20-9

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

Product Information

• Purity: 98%