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

• ChemBase ID: 54166
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(ccccc1)C/C(=N\NC(=O)OC(C)(C)C)/NCc1ccco1
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(\Cc1ccccc1)/NCc1ccco1
• InChI: InChI=1S/C18H23N3O3/c1-18(2,3)24-17(22)21-20-16(12-14-8-5-4-6-9-14)19-13-15-10-7-11-23-15/h4-11H,12-13H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: LRWUURORGVGWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-phenylethyl](furan-2-ylmethyl)amine
• IUPAC Traditional name: [(1E)-1-{[(tert-butoxycarbonyl)amino]imino}-2-phenylethyl](furan-2-ylmethyl)amine
• Synonyms: N'-[1-[(Furan-2-ylmethyl)amino]2-phenylethylidene] hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568247
• PubChem SID: 162058929
• PubChem CID: 50998880

CALCULATED PROPERTIES

• Acid pKa: 8.959325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0191584
• LogD (pH = 7.4): 3.0095341
• Log P: 3.0200102
• Molar Refractivity: 91.4402 cm^3
• Polarizability: 35.285423 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%+