5-(phenoxymethyl)furan-2-carbohydrazide

• ChemBase ID: 235965
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(C(=O)NN)oc(cc1)COc1ccccc1
• Canonical SMILES: NNC(=O)c1ccc(o1)COc1ccccc1
• InChI: InChI=1S/C12H12N2O3/c13-14-12(15)11-7-6-10(17-11)8-16-9-4-2-1-3-5-9/h1-7H,8,13H2,(H,14,15)
• InChIKey: DWKKGVSUBJSFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenoxymethyl)furan-2-carbohydrazide
• IUPAC Traditional name: 5-(phenoxymethyl)furan-2-carbohydrazide
• Synonyms: 5-(phenoxymethyl)-2-furohydrazide

Database IDs

• MDL Number: MFCD06340188
• PubChem SID: 164291875
• PubChem CID: 2125524

CALCULATED PROPERTIES

• Acid pKa: 11.896413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0739784
• LogD (pH = 7.4): 1.0744417
• Log P: 1.07446
• Molar Refractivity: 62.9647 cm^3
• Polarizability: 23.590258 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.128

Product Information

• Purity: 95%