[(1Z)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-phenoxyethyl](2-methoxyethyl)amine

• ChemBase ID: 54202
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: C(N/C(=N\NC(=O)OC(C)(C)C)/COc1ccccc1)COC
• Canonical SMILES: COCCN/C(=N\NC(=O)OC(C)(C)C)/COc1ccccc1
• InChI: InChI=1S/C16H25N3O4/c1-16(2,3)23-15(20)19-18-14(17-10-11-21-4)12-22-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H,17,18)(H,19,20)
• InChIKey: KAKKCPUGYDEDBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1Z)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-phenoxyethyl](2-methoxyethyl)amine
• IUPAC Traditional name: [(1Z)-1-{[(tert-butoxycarbonyl)amino]imino}-2-phenoxyethyl](2-methoxyethyl)amine
• Synonyms: N'-[1-(2-Methoxyethylamino)-2-phenoxyethylidene] hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568262
• PubChem SID: 162058965
• PubChem CID: 50998918

CALCULATED PROPERTIES

• Acid pKa: 8.905467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8707191
• LogD (pH = 7.4): 1.8590679
• Log P: 1.8708787
• Molar Refractivity: 86.7204 cm^3
• Polarizability: 33.905582 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%