3-(2-aminoethoxy)-6-(thiophen-2-yl)pyridazine

• ChemBase ID: 114486
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: n1nc(ccc1c1sccc1)OCCN
• Canonical SMILES: NCCOc1ccc(nn1)c1cccs1
• InChI: InChI=1S/C10H11N3OS/c11-5-6-14-10-4-3-8(12-13-10)9-2-1-7-15-9/h1-4,7H,5-6,11H2
• InChIKey: FRDXMALUMNNNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091660
• PubChem SID: 162099532
• PubChem CID: 52903536

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7354699
• LogD (pH = 7.4): -0.6283191
• Log P: 1.2258296
• Molar Refractivity: 60.145 cm^3
• Polarizability: 24.048742 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.458

Product Information

• Purity: 95%