2-tert-butyl-4-chloro-5-hydrazinyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 44020
• Molecular Formular: C8H13ClN4O
• Molecular Mass: 216.66802
• Monoisotopic Mass: 216.07778874
• SMILES: c1(=O)c(c(cnn1C(C)(C)C)NN)Cl
• Canonical SMILES: NNc1cnn(c(=O)c1Cl)C(C)(C)C
• InChI: InChI=1S/C8H13ClN4O/c1-8(2,3)13-7(14)6(9)5(12-10)4-11-13/h4,12H,10H2,1-3H3
• InChIKey: KJQHTWXBNSBDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-chloro-5-hydrazinyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-tert-butyl-4-chloro-5-hydrazinylpyridazin-3-one
• Synonyms: 2-(tert-Butyl)-4-chloro-5-hydrazino-3(2H)-pyridazinone

Database IDs

• MDL Number: MFCD02064872
• PubChem SID: 162048783
• PubChem CID: 3859921

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2554061
• LogD (pH = 7.4): 0.31595865
• Log P: 0.31678796
• Molar Refractivity: 68.0563 cm^3
• Polarizability: 20.910192 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 129 °C; 128-129°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%