6-chloro-N-(2-methylpropyl)pyridazin-3-amine

• ChemBase ID: 124042
• Molecular Formular: C8H12ClN3
• Molecular Mass: 185.65398
• Monoisotopic Mass: 185.07197508
• SMILES: n1nc(Cl)ccc1NCC(C)C
• Canonical SMILES: CC(CNc1ccc(nn1)Cl)C
• InChI: InChI=1S/C8H12ClN3/c1-6(2)5-10-8-4-3-7(9)11-12-8/h3-4,6H,5H2,1-2H3,(H,10,12)
• InChIKey: WWKAEZGQGBNFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(2-methylpropyl)pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-(2-methylpropyl)pyridazin-3-amine
• Synonyms: 6-chloro-N-isobutylpyridazin-3-amine

Database IDs

• PubChem SID: 162218395
• PubChem CID: 2786303

CALCULATED PROPERTIES

• Acid pKa: 18.910877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9112608
• LogD (pH = 7.4): 1.9115603
• Log P: 1.9115641
• Molar Refractivity: 53.882 cm^3
• Polarizability: 19.001497 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true