5-(4-chloro-3,5-dimethylphenoxymethyl)furan-2-carbohydrazide

• ChemBase ID: 27346
• Molecular Formular: C14H15ClN2O3
• Molecular Mass: 294.7335
• Monoisotopic Mass: 294.07712003
• SMILES: c1(C(=O)NN)oc(cc1)COc1cc(c(c(c1)C)Cl)C
• Canonical SMILES: NNC(=O)c1ccc(o1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C14H15ClN2O3/c1-8-5-11(6-9(2)13(8)15)19-7-10-3-4-12(20-10)14(18)17-16/h3-6H,7,16H2,1-2H3,(H,17,18)
• InChIKey: SPRKQXQIOQNNEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-3,5-dimethylphenoxymethyl)furan-2-carbohydrazide
• IUPAC Traditional name: 5-(4-chloro-3,5-dimethylphenoxymethyl)furan-2-carbohydrazide
• Synonyms: 5-[(4-Chloro-3,5-dimethylphenoxy)methyl]-2-furohydrazide

Database IDs

• MDL Number: MFCD05861693
• PubChem SID: 160990653
• PubChem CID: 7018660

CALCULATED PROPERTIES

• Acid pKa: 11.896413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.704866
• LogD (pH = 7.4): 2.7053292
• Log P: 2.7053475
• Molar Refractivity: 77.8519 cm^3
• Polarizability: 29.012438 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