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

• ChemBase ID: 114538
• Molecular Formular: C11H9Cl2N3
• Molecular Mass: 254.11526
• Monoisotopic Mass: 253.01735266
• SMILES: n1nc(Cl)ccc1NCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNc1ccc(nn1)Cl
• InChI: InChI=1S/C11H9Cl2N3/c12-9-3-1-8(2-4-9)7-14-11-6-5-10(13)15-16-11/h1-6H,7H2,(H,14,16)
• InChIKey: DXJXGSUJLPHYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[(4-chlorophenyl)methyl]pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-[(4-chlorophenyl)methyl]pyridazin-3-amine
• Synonyms: 6-chloro-N-(4-chlorobenzyl)pyridazin-3-amine

Database IDs

• MDL Number: MFCD11117593
• PubChem SID: 162099680
• PubChem CID: 29034709

CALCULATED PROPERTIES

• Acid pKa: 17.320486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.995507
• LogD (pH = 7.4): 2.9957752
• Log P: 2.9957788
• Molar Refractivity: 69.5552 cm^3
• Polarizability: 24.94515 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.341

Product Information

• Purity: 95+%