5-[(naphthalen-2-yloxy)methyl]furan-2-carbohydrazide

• ChemBase ID: 27161
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: c1(C(=O)NN)oc(cc1)COc1cc2c(cc1)cccc2
• Canonical SMILES: NNC(=O)c1ccc(o1)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C16H14N2O3/c17-18-16(19)15-8-7-14(21-15)10-20-13-6-5-11-3-1-2-4-12(11)9-13/h1-9H,10,17H2,(H,18,19)
• InChIKey: KAGLMPJIJKYNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(naphthalen-2-yloxy)methyl]furan-2-carbohydrazide
• IUPAC Traditional name: 5-[(naphthalen-2-yloxy)methyl]furan-2-carbohydrazide
• Synonyms: 5-[(2-Naphthyloxy)methyl]-2-furohydrazide

Database IDs

• MDL Number: MFCD02253816
• PubChem SID: 160990468
• PubChem CID: 726927

CALCULATED PROPERTIES

• Acid pKa: 11.896413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.063455
• LogD (pH = 7.4): 2.0639184
• Log P: 2.0639367
• Molar Refractivity: 79.4149 cm^3
• Polarizability: 31.063206 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