5-(4-propylphenoxymethyl)furan-2-carbohydrazide

• ChemBase ID: 27318
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c1(C(=O)NN)oc(cc1)COc1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)OCc1ccc(o1)C(=O)NN
• InChI: InChI=1S/C15H18N2O3/c1-2-3-11-4-6-12(7-5-11)19-10-13-8-9-14(20-13)15(18)17-16/h4-9H,2-3,10,16H2,1H3,(H,17,18)
• InChIKey: QNPXINUZSUJNEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-propylphenoxymethyl)furan-2-carbohydrazide
• IUPAC Traditional name: 5-(4-propylphenoxymethyl)furan-2-carbohydrazide
• Synonyms: 5-[(4-Propylphenoxy)methyl]-2-furohydrazide

Database IDs

• MDL Number: MFCD02090996
• PubChem SID: 160990625
• PubChem CID: 726918

CALCULATED PROPERTIES

• Acid pKa: 11.896413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4765372
• LogD (pH = 7.4): 2.4770005
• Log P: 2.4770188
• Molar Refractivity: 77.2079 cm^3
• Polarizability: 29.020674 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false