2-(2-aminoethyl)-6-(thiophen-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 114108
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: n1n(c(=O)ccc1c1sccc1)CCN
• Canonical SMILES: NCCn1nc(ccc1=O)c1cccs1
• InChI: InChI=1S/C10H11N3OS/c11-5-6-13-10(14)4-3-8(12-13)9-2-1-7-15-9/h1-4,7H,5-6,11H2
• InChIKey: DNOMWYKUYNZALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-6-(thiophen-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(2-aminoethyl)-6-(thiophen-2-yl)pyridazin-3-one
• Synonyms: 2-(2-aminoethyl)-6-(2-thienyl)pyridazin-3(2{H})-one

Database IDs

• MDL Number: MFCD11891052
• PubChem SID: 162099585
• PubChem CID: 33675962

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1914022
• LogD (pH = 7.4): -0.84310454
• Log P: 0.6994562
• Molar Refractivity: 60.4398 cm^3
• Polarizability: 22.536947 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.338

Product Information

• Purity: 95+%