3,6-diazabicyclo[3.1.1]heptane

• ChemBase ID: 282287
• Molecular Formular: C5H10N2
• Molecular Mass: 98.1463
• Monoisotopic Mass: 98.08439833
• SMILES: N1C2CC1CNC2
• Canonical SMILES: N1CC2CC(C1)N2
• InChI: InChI=1S/C5H10N2/c1-4-2-6-3-5(1)7-4/h4-7H,1-3H2
• InChIKey: YVHBSYTYLQYTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diazabicyclo[3.1.1]heptane
• IUPAC Traditional name: 3,6-diazabicyclo[3.1.1]heptane
• Synonyms: 3,6-diazabicyclo[3.1.1]heptane

Database IDs

• MDL Number: MFCD19442749
• PubChem SID: 180667818
• PubChem CID: 20581047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.905856
• LogD (pH = 7.4): -2.5966907
• 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

• Hydrophobicity(logP): -0.667

Product Information

• Purity: 95%