3-{2-[(4-bromothiophen-2-yl)methylidene]hydrazin-1-yl}-6-chloropyridazine

• ChemBase ID: 78945
• Molecular Formular: C9H6BrClN4S
• Molecular Mass: 317.59274
• Monoisotopic Mass: 315.91850689
• SMILES: n1nc(ccc1N/N=C/c1cc(cs1)Br)Cl
• Canonical SMILES: Brc1csc(c1)/C=N/Nc1ccc(nn1)Cl
• InChI: InChI=1S/C9H6BrClN4S/c10-6-3-7(16-5-6)4-12-14-9-2-1-8(11)13-15-9/h1-5H,(H,14,15)
• InChIKey: ICCHGXWEAMGRDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-bromothiophen-2-yl)methylidene]hydrazin-1-yl}-6-chloropyridazine
• IUPAC Traditional name: 3-{2-[(4-bromothiophen-2-yl)methylidene]hydrazin-1-yl}-6-chloropyridazine
• Synonyms: 4-bromothiophene-2-carboxaldehyde 2-(6-chloropyridazin-3-yl)hydrazone

Database IDs

• MDL Number: MFCD00105027
• PubChem SID: 162043708
• PubChem CID: 9582101

CALCULATED PROPERTIES

• Acid pKa: 11.478142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7032971
• LogD (pH = 7.4): 3.7033741
• Log P: 3.7034838
• Molar Refractivity: 72.7784 cm^3
• Polarizability: 25.473207 Å^3
• Polar Surface Area: 50.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true