2,9-diazatricyclo[5.3.0.02,5]decane

• ChemBase ID: 280255
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: N12C3C(CC1CC2)CNC3
• Canonical SMILES: N1CC2C(C1)CC1N2CC1
• InChI: InChI=1S/C8H14N2/c1-2-10-7(1)3-6-4-9-5-8(6)10/h6-9H,1-5H2
• InChIKey: UHXHEZZUORBPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,9-diazatricyclo[5.3.0.0^2,^5]decane
• IUPAC Traditional name: 2,9-diazatricyclo[5.3.0.0^2,^5]decane
• Synonyms: octahydro-1H-azeto[1,2-a]pyrrolo[3,4-d]pyrrole

Database IDs

• MDL Number: MFCD09702267
• PubChem SID: 180665786
• PubChem CID: 16228903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.066765
• LogD (pH = 7.4): -3.4709616
• Log P: -0.27203953
• Molar Refractivity: 40.5305 cm^3
• Polarizability: 16.336523 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.064

Product Information

• Purity: 95%