5-[(dibutylamino)methyl]furan-2-carbohydrazide

• ChemBase ID: 35671
• Molecular Formular: C14H25N3O2
• Molecular Mass: 267.3672
• Monoisotopic Mass: 267.19467706
• SMILES: c1(C(=O)NN)oc(cc1)CN(CCCC)CCCC
• Canonical SMILES: CCCCN(Cc1ccc(o1)C(=O)NN)CCCC
• InChI: InChI=1S/C14H25N3O2/c1-3-5-9-17(10-6-4-2)11-12-7-8-13(19-12)14(18)16-15/h7-8H,3-6,9-11,15H2,1-2H3,(H,16,18)
• InChIKey: YNEBEZZMSJZKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dibutylamino)methyl]furan-2-carbohydrazide
• IUPAC Traditional name: 5-[(dibutylamino)methyl]furan-2-carbohydrazide
• Synonyms: 5-[(Dibutylamino)methyl]-2-furohydrazide

Database IDs

• MDL Number: MFCD12027336
• PubChem SID: 160998978
• PubChem CID: 4126340

CALCULATED PROPERTIES

• Acid pKa: 11.93648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9959985
• LogD (pH = 7.4): 0.67693186
• Log P: 2.096853
• Molar Refractivity: 78.1788 cm^3
• Polarizability: 29.55597 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false