N'-[(1Z)-1-aminopropylidene](tert-butoxy)carbohydrazide

• ChemBase ID: 53832
• Molecular Formular: C8H17N3O2
• Molecular Mass: 187.23948
• Monoisotopic Mass: 187.1320768
• SMILES: C(/C(=N/NC(=O)OC(C)(C)C)/N)C
• Canonical SMILES: CC/C(=N/NC(=O)OC(C)(C)C)/N
• InChI: InChI=1S/C8H17N3O2/c1-5-6(9)10-11-7(12)13-8(2,3)4/h5H2,1-4H3,(H2,9,10)(H,11,12)
• InChIKey: DHIIGGBUSJELIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1Z)-1-aminopropylidene](tert-butoxy)carbohydrazide
• IUPAC Traditional name: N'-[(1Z)-1-aminopropylidene]tert-butoxycarbohydrazide
• Synonyms: N'-[1-Aminopropylidene]hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568290
• PubChem SID: 162058595
• PubChem CID: 9571565

CALCULATED PROPERTIES

• Acid pKa: 8.982359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75612265
• LogD (pH = 7.4): 0.8117587
• Log P: 0.8238771
• Molar Refractivity: 49.5671 cm^3
• Polarizability: 19.267904 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%