N'-[(1Z)-amino(naphthalen-2-yl)methylidene](tert-butoxy)carbohydrazide

• ChemBase ID: 53824
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: N(/N=C(/c1ccc2ccccc2c1)\N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(/c1ccc2c(c1)cccc2)\N
• InChI: InChI=1S/C16H19N3O2/c1-16(2,3)21-15(20)19-18-14(17)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3,(H2,17,18)(H,19,20)
• InChIKey: LHDXOEJMEHJTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1Z)-amino(naphthalen-2-yl)methylidene](tert-butoxy)carbohydrazide
• IUPAC Traditional name: N'-[(1Z)-amino(naphthalen-2-yl)methylidene]tert-butoxycarbohydrazide
• Synonyms: N'-[1-Amino-1-naphthalen-2-ylmethylidene]-hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568193
• PubChem SID: 162058587
• PubChem CID: 50998895

CALCULATED PROPERTIES

• Acid pKa: 8.8966255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9634764
• LogD (pH = 7.4): 2.9548242
• Log P: 2.9669924
• Molar Refractivity: 82.0609 cm^3
• Polarizability: 32.637123 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+%