3-(2-aminoethoxy)-6-(4-methoxyphenyl)pyridazine

• ChemBase ID: 114484
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1nc(ccc1c1ccc(cc1)OC)OCCN
• Canonical SMILES: NCCOc1ccc(nn1)c1ccc(cc1)OC
• InChI: InChI=1S/C13H15N3O2/c1-17-11-4-2-10(3-5-11)12-6-7-13(16-15-12)18-9-8-14/h2-7H,8-9,14H2,1H3
• InChIKey: SWPLJKYCWHXHBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethoxy)-6-(4-methoxyphenyl)pyridazine
• IUPAC Traditional name: 3-(2-aminoethoxy)-6-(4-methoxyphenyl)pyridazine
• Synonyms: (2-{[6-(4-methoxyphenyl)pyridazin-3-yl]oxy}ethyl)amine

Database IDs

• MDL Number: MFCD21091658
• PubChem SID: 162101265
• PubChem CID: 52903532

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6703
• LogD (pH = 7.4): -0.56313854
• Log P: 1.2910103
• Molar Refractivity: 69.7183 cm^3
• Polarizability: 27.906937 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.234

Product Information

• Purity: 95%