3,5-dimethyl-1,3,4,7-tetraazatricyclo[7.3.0.02,6]dodeca-2(6),4-diene

• ChemBase ID: 285887
• Molecular Formular: C10H16N4
• Molecular Mass: 192.26084
• Monoisotopic Mass: 192.13749653
• SMILES: c12c(c(nn1C)C)NCC1N2CCC1
• Canonical SMILES: Cn1nc(c2c1N1CCCC1CN2)C
• InChI: InChI=1S/C10H16N4/c1-7-9-10(13(2)12-7)14-5-3-4-8(14)6-11-9/h8,11H,3-6H2,1-2H3
• InChIKey: OPSJSZUAZHBYHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1,3,4,7-tetraazatricyclo[7.3.0.0^2,^6]dodeca-2(6),4-diene
• IUPAC Traditional name: 3,5-dimethyl-1,3,4,7-tetraazatricyclo[7.3.0.0^2,^6]dodeca-2(6),4-diene
• Synonyms: 3,5-dimethyl-1,3,4,7-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4-diene

Database IDs

• MDL Number: MFCD21602656
• PubChem SID: 180671418
• PubChem CID: 73994782

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48767307
• LogD (pH = 7.4): 0.49651474
• Log P: 0.49662864
• Molar Refractivity: 68.6708 cm^3
• Polarizability: 20.684858 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.562

Product Information

• Purity: 95%