6-chloro-N-[2-(3-methoxyphenyl)ethyl]pyridazin-3-amine

• ChemBase ID: 114544
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: n1nc(Cl)ccc1NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNc1ccc(nn1)Cl
• InChI: InChI=1S/C13H14ClN3O/c1-18-11-4-2-3-10(9-11)7-8-15-13-6-5-12(14)16-17-13/h2-6,9H,7-8H2,1H3,(H,15,17)
• InChIKey: OTJNZWDVBAGEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[2-(3-methoxyphenyl)ethyl]pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-[2-(3-methoxyphenyl)ethyl]pyridazin-3-amine
• Synonyms: 6-chloro-N-[2-(3-methoxyphenyl)ethyl]pyridazin-3-amine

Database IDs

• MDL Number: MFCD21091686
• PubChem SID: 162099462
• PubChem CID: 52903579

CALCULATED PROPERTIES

• Acid pKa: 18.79398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5224211
• LogD (pH = 7.4): 2.52272
• Log P: 2.522724
• Molar Refractivity: 75.9686 cm^3
• Polarizability: 27.346064 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.83

Product Information

• Purity: 95+%