6-hydrazinyl-8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

• ChemBase ID: 248937
• Molecular Formular: C10H8N4O
• Molecular Mass: 200.19672
• Monoisotopic Mass: 200.0698109
• SMILES: c12oc3c(c1ncnc2NN)cccc3
• Canonical SMILES: NNc1ncnc2c1oc1c2cccc1
• InChI: InChI=1S/C10H8N4O/c11-14-10-9-8(12-5-13-10)6-3-1-2-4-7(6)15-9/h1-5H,11H2,(H,12,13,14)
• InChIKey: DMWZPKRPLIZDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydrazinyl-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC Traditional name: 6-hydrazinyl-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• Synonyms: 4-hydrazino[1]benzofuro[3,2-d]pyrimidine

Database IDs

• CAS Number: 65024-00-2
• MDL Number: MFCD00452697
• PubChem SID: 164304847
• PubChem CID: 3131840

CALCULATED PROPERTIES

• Acid pKa: 15.729249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5654587
• LogD (pH = 7.4): 1.5753236
• Log P: 1.5996872
• Molar Refractivity: 57.5393 cm^3
• Polarizability: 23.035046 Å^3
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 2.277

Product Information

• Purity: 95%