6-chloro-N-[2-(4-methoxyphenyl)ethyl]pyridazin-3-amine

• ChemBase ID: 114537
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: n1nc(Cl)ccc1NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNc1ccc(nn1)Cl
• InChI: InChI=1S/C13H14ClN3O/c1-18-11-4-2-10(3-5-11)8-9-15-13-7-6-12(14)16-17-13/h2-7H,8-9H2,1H3,(H,15,17)
• InChIKey: ZYNRTXKSPZFJAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[2-(4-methoxyphenyl)ethyl]pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-[2-(4-methoxyphenyl)ethyl]pyridazin-3-amine
• Synonyms: 6-chloro-N-[2-(4-methoxyphenyl)ethyl]pyridazin-3-amine; 6-chloro-N-(4-methoxyphenethyl)pyridazin-3-amine

Database IDs

• MDL Number: MFCD11522048
• PubChem SID: 162099540
• PubChem CID: 29541192

CALCULATED PROPERTIES

• Acid pKa: 18.79408
• 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: 27.34544 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.793

Product Information

• Purity: 95+%