4-(4-tert-butylphenoxymethyl)benzohydrazide

• ChemBase ID: 230498
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(c1ccc(COc2ccc(C(C)(C)C)cc2)cc1)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H22N2O2/c1-18(2,3)15-8-10-16(11-9-15)22-12-13-4-6-14(7-5-13)17(21)20-19/h4-11H,12,19H2,1-3H3,(H,20,21)
• InChIKey: LPTNGRXVDYUBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylphenoxymethyl)benzohydrazide
• IUPAC Traditional name: 4-(4-tert-butylphenoxymethyl)benzohydrazide
• Synonyms: 4-(4-tert-Butyl-phenoxymethyl)-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD02253934
• PubChem SID: 164286408
• PubChem CID: 2333486

CALCULATED PROPERTIES

• Acid pKa: 14.34836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6383815
• LogD (pH = 7.4): 3.6392574
• Log P: 3.6392686
• Molar Refractivity: 89.3622 cm^3
• Polarizability: 33.98236 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 65°C
• Hydrophobicity(logP): 3.778

Product Information

• Purity: 95%