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

• ChemBase ID: 124988
• Molecular Formular: C13H14ClN3O2
• Molecular Mass: 279.72216
• Monoisotopic Mass: 279.07745438
• SMILES: n1nc(Cl)ccc1NCCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCNc1ccc(nn1)Cl
• InChI: InChI=1S/C13H14ClN3O2/c1-18-10-4-2-3-5-11(10)19-9-8-15-13-7-6-12(14)16-17-13/h2-7H,8-9H2,1H3,(H,15,17)
• InChIKey: ODZPNGQDZUODGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219341
• PubChem CID: 25067274

CALCULATED PROPERTIES

• Acid pKa: 17.472618
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1533508
• LogD (pH = 7.4): 2.1536357
• Log P: 2.1536393
• Molar Refractivity: 77.1532 cm^3
• Polarizability: 28.125834 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true