3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene

• ChemBase ID: 260065
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: N12Cc3c(NCC1CCC2)cccc3
• Canonical SMILES: C1CN2C(C1)CNc1c(C2)cccc1
• InChI: InChI=1S/C12H16N2/c1-2-6-12-10(4-1)9-14-7-3-5-11(14)8-13-12/h1-2,4,6,11,13H,3,5,7-9H2
• InChIKey: QZLFCLRNSOXWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene
• IUPAC Traditional name: 3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene
• Synonyms: 3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),11,13-triene

Database IDs

• MDL Number: MFCD02167967
• PubChem SID: 164315975
• PubChem CID: 386459

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7989478
• LogD (pH = 7.4): -1.1272149
• Log P: 1.6814603
• Molar Refractivity: 60.0367 cm^3
• Polarizability: 22.607687 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.946

Product Information

• Purity: 95%