[(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-(4-chlorophenyl)ethyl](furan-2-ylmethyl)amine

• ChemBase ID: 53979
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: O(C(=O)N/N=C(\Cc1ccc(cc1)Cl)/NCc1ccco1)C(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(\Cc1ccc(cc1)Cl)/NCc1ccco1
• InChI: InChI=1S/C18H22ClN3O3/c1-18(2,3)25-17(23)22-21-16(20-12-15-5-4-10-24-15)11-13-6-8-14(19)9-7-13/h4-10H,11-12H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: SOKGGXOHULJFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-(4-chlorophenyl)ethyl](furan-2-ylmethyl)amine
• IUPAC Traditional name: [(1E)-1-{[(tert-butoxycarbonyl)amino]imino}-2-(4-chlorophenyl)ethyl](furan-2-ylmethyl)amine
• Synonyms: N'-[2-(4-Chlorophenyl)-1-[(furan-2-ylmethyl)amino] ethylidene]hydrazinecarboxylic acid tert-butyl es

Database IDs

• MDL Number: MFCD10568259
• PubChem SID: 162058742
• PubChem CID: 50998876

CALCULATED PROPERTIES

• Acid pKa: 8.959324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.623223
• LogD (pH = 7.4): 3.6135793
• Log P: 3.624055
• Molar Refractivity: 96.245 cm^3
• Polarizability: 37.178333 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%