2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yloxy}acetohydrazide

• ChemBase ID: 234446
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c12c(oc3c1cc(OCC(=O)NN)cc3)CCCC2
• Canonical SMILES: NNC(=O)COc1ccc2c(c1)c1CCCCc1o2
• InChI: InChI=1S/C14H16N2O3/c15-16-14(17)8-18-9-5-6-13-11(7-9)10-3-1-2-4-12(10)19-13/h5-7H,1-4,8,15H2,(H,16,17)
• InChIKey: KGTMVXXAGLOGSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-4-yloxy}acetohydrazide
• IUPAC Traditional name: 2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-4-yloxy}acetohydrazide
• Synonyms: 2-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yloxy)acetohydrazide

Database IDs

• MDL Number: MFCD06357855
• PubChem SID: 164290356
• PubChem CID: 3610683

CALCULATED PROPERTIES

• Acid pKa: 11.927139
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5641925
• LogD (pH = 7.4): 1.5655812
• Log P: 1.5656108
• Molar Refractivity: 71.2669 cm^3
• Polarizability: 28.175282 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.341

Product Information

• Purity: 95%