5-(3,5-dimethylphenoxymethyl)furan-2-carbohydrazide

• ChemBase ID: 27164
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(C(=O)NN)oc(cc1)COc1cc(cc(c1)C)C
• Canonical SMILES: NNC(=O)c1ccc(o1)COc1cc(C)cc(c1)C
• InChI: InChI=1S/C14H16N2O3/c1-9-5-10(2)7-12(6-9)18-8-11-3-4-13(19-11)14(17)16-15/h3-7H,8,15H2,1-2H3,(H,16,17)
• InChIKey: DZAXKEKCWHVSEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-dimethylphenoxymethyl)furan-2-carbohydrazide
• IUPAC Traditional name: 5-(3,5-dimethylphenoxymethyl)furan-2-carbohydrazide
• Synonyms: 5-[(3,5-Dimethylphenoxy)methyl]-2-furohydrazide

Database IDs

• MDL Number: MFCD02253813
• PubChem SID: 160990471
• PubChem CID: 726923

CALCULATED PROPERTIES

• Acid pKa: 11.896413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1008213
• LogD (pH = 7.4): 2.1012845
• Log P: 2.1013029
• Molar Refractivity: 73.0471 cm^3
• Polarizability: 27.110094 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