6-chloro-N-[(4-fluorophenyl)methyl]pyridazin-3-amine

• ChemBase ID: 114286
• Molecular Formular: C11H9ClFN3
• Molecular Mass: 237.6606632
• Monoisotopic Mass: 237.0469032
• SMILES: n1nc(Cl)ccc1NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNc1ccc(nn1)Cl
• InChI: InChI=1S/C11H9ClFN3/c12-10-5-6-11(16-15-10)14-7-8-1-3-9(13)4-2-8/h1-6H,7H2,(H,14,16)
• InChIKey: KSLVFCHUZQYJNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[(4-fluorophenyl)methyl]pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-[(4-fluorophenyl)methyl]pyridazin-3-amine
• Synonyms: 6-chloro-{N}-(4-fluorobenzyl)pyridazin-3-amine

Database IDs

• MDL Number: MFCD07681959
• PubChem SID: 162099576
• PubChem CID: 8105864

CALCULATED PROPERTIES

• Acid pKa: 17.320393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5341644
• LogD (pH = 7.4): 2.5344326
• Log P: 2.534436
• Molar Refractivity: 64.9668 cm^3
• Polarizability: 22.760765 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.902

Product Information

• Purity: 95+%