3-butoxybenzohydrazide

• ChemBase ID: 27101
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(c1cc(OCCCC)ccc1)NN
• Canonical SMILES: CCCCOc1cccc(c1)C(=O)NN
• InChI: InChI=1S/C11H16N2O2/c1-2-3-7-15-10-6-4-5-9(8-10)11(14)13-12/h4-6,8H,2-3,7,12H2,1H3,(H,13,14)
• InChIKey: SOQGXZOQSDOMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxybenzohydrazide
• IUPAC Traditional name: 3-butoxybenzohydrazide
• Synonyms: 3-Butoxybenzohydrazide

Database IDs

• MDL Number: MFCD01993661
• PubChem SID: 160990408
• PubChem CID: 2757203

CALCULATED PROPERTIES

• Acid pKa: 14.04085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6927882
• LogD (pH = 7.4): 1.6936274
• Log P: 1.6936382
• Molar Refractivity: 59.9573 cm^3
• Polarizability: 22.627674 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false