5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]furan-2-carbohydrazide

• ChemBase ID: 27160
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: c1(C(=O)NN)oc(cc1)COc1cc2c(cc1)CCC2
• Canonical SMILES: NNC(=O)c1ccc(o1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C15H16N2O3/c16-17-15(18)14-7-6-13(20-14)9-19-12-5-4-10-2-1-3-11(10)8-12/h4-8H,1-3,9,16H2,(H,17,18)
• InChIKey: ZJKZHHPRIDEAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]furan-2-carbohydrazide
• IUPAC Traditional name: 5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]furan-2-carbohydrazide
• Synonyms: 5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furohydrazide

Database IDs

• MDL Number: MFCD02055679
• PubChem SID: 160990467
• PubChem CID: 717040

CALCULATED PROPERTIES

• Acid pKa: 11.896413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.081664
• LogD (pH = 7.4): 2.0821273
• Log P: 2.0821457
• Molar Refractivity: 75.8459 cm^3
• Polarizability: 28.22293 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false