[(1Z)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-(4-chlorophenyl)ethyl](2-methoxyethyl)amine

• ChemBase ID: 53981
• Molecular Formular: C16H24ClN3O3
• Molecular Mass: 341.83306
• Monoisotopic Mass: 341.15061932
• SMILES: N(=C(\NCCOC)/Cc1ccc(cc1)Cl)\NC(=O)OC(C)(C)C
• Canonical SMILES: COCCN/C(=N\NC(=O)OC(C)(C)C)/Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H24ClN3O3/c1-16(2,3)23-15(21)20-19-14(18-9-10-22-4)11-12-5-7-13(17)8-6-12/h5-8H,9-11H2,1-4H3,(H,18,19)(H,20,21)
• InChIKey: SSAHUXVZWLBMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1Z)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-(4-chlorophenyl)ethyl](2-methoxyethyl)amine
• IUPAC Traditional name: [(1Z)-1-{[(tert-butoxycarbonyl)amino]imino}-2-(4-chlorophenyl)ethyl](2-methoxyethyl)amine
• Synonyms: N'-[2-(4-Chloro-phenyl)-1-(2-methoxyethylamino)eth ylidene]hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568252
• PubChem SID: 162058744
• PubChem CID: 56832317

CALCULATED PROPERTIES

• Acid pKa: 8.960433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7893116
• LogD (pH = 7.4): 2.7818408
• Log P: 2.7923596
• Molar Refractivity: 90.285 cm^3
• Polarizability: 35.10061 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%