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

• ChemBase ID: 114533
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: n1nc(Cl)ccc1NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNc1ccc(nn1)Cl
• InChI: InChI=1S/C12H12ClN3/c1-9-2-4-10(5-3-9)8-14-12-7-6-11(13)15-16-12/h2-7H,8H2,1H3,(H,14,16)
• InChIKey: SZHUYDCXSHGBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11119562
• PubChem SID: 162099641
• PubChem CID: 22425498

CALCULATED PROPERTIES

• Acid pKa: 17.320564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9048839
• LogD (pH = 7.4): 2.905152
• Log P: 2.9051554
• Molar Refractivity: 69.7916 cm^3
• Polarizability: 24.814873 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.047

Product Information

• Purity: 95+%