4,5-dibromo-2-tert-butyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 45044
• Molecular Formular: C8H10Br2N2O
• Molecular Mass: 309.9858
• Monoisotopic Mass: 307.91598695
• SMILES: c1(=O)n(ncc(c1Br)Br)C(C)(C)C
• Canonical SMILES: CC(n1ncc(c(c1=O)Br)Br)(C)C
• InChI: InChI=1S/C8H10Br2N2O/c1-8(2,3)12-7(13)6(10)5(9)4-11-12/h4H,1-3H3
• InChIKey: KJEYWGXQUPGWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-2-tert-butyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dibromo-2-tert-butylpyridazin-3-one
• Synonyms: 4,5-Dibromo-2-(tert-butyl)-3(2H)-pyridazinone

Database IDs

• MDL Number: MFCD12079183
• PubChem SID: 162049807
• PubChem CID: 13852600

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3756502
• LogD (pH = 7.4): 2.3756502
• Log P: 2.3756502
• Molar Refractivity: 59.8818 cm^3
• Polarizability: 22.284918 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 180 °C @ 3mm Hg; 180°@3mmHg

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%