N'-[(1Z)-1-amino-2-(2,6-dichlorophenyl)ethylidene](tert-butoxy)carbohydrazide

• ChemBase ID: 53812
• Molecular Formular: C13H17Cl2N3O2
• Molecular Mass: 318.19898
• Monoisotopic Mass: 317.06978216
• SMILES: c1ccc(c(c1Cl)C/C(=N/NC(=O)OC(C)(C)C)/N)Cl
• Canonical SMILES: N/C(=N\NC(=O)OC(C)(C)C)/Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H17Cl2N3O2/c1-13(2,3)20-12(19)18-17-11(16)7-8-9(14)5-4-6-10(8)15/h4-6H,7H2,1-3H3,(H2,16,17)(H,18,19)
• InChIKey: CRHXILHGLNMGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1Z)-1-amino-2-(2,6-dichlorophenyl)ethylidene](tert-butoxy)carbohydrazide
• IUPAC Traditional name: N'-[(1Z)-1-amino-2-(2,6-dichlorophenyl)ethylidene]tert-butoxycarbohydrazide
• Synonyms: N'-[1-Amino-2-(2,6-dichlorophenyl)ethylidene]-hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568194
• PubChem SID: 162058575
• PubChem CID: 50998912

CALCULATED PROPERTIES

• Acid pKa: 8.968675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1572075
• LogD (pH = 7.4): 3.1552744
• Log P: 3.1657705
• Molar Refractivity: 79.2717 cm^3
• Polarizability: 30.807516 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%