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

• ChemBase ID: 78963
• Molecular Formular: C10H8BrClN4S
• Molecular Mass: 331.61932
• Monoisotopic Mass: 329.93415696
• SMILES: n1c(ccc(n1)Cl)N(/N=C/c1cc(cs1)Br)C
• Canonical SMILES: Brc1csc(c1)/C=N/N(c1ccc(nn1)Cl)C
• InChI: InChI=1S/C10H8BrClN4S/c1-16(10-3-2-9(12)14-15-10)13-5-8-4-7(11)6-17-8/h2-6H,1H3
• InChIKey: WXEWQMZBPZGXMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00104697
• PubChem SID: 162043726
• PubChem CID: 9582104

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7502947
• LogD (pH = 7.4): 3.7503986
• Log P: 3.7503998
• Molar Refractivity: 86.5837 cm^3
• Polarizability: 27.27556 Å^3
• Polar Surface Area: 41.38 Å^2