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

• ChemBase ID: 62506
• Molecular Formular: C10H12ClN3OS
• Molecular Mass: 257.73978
• Monoisotopic Mass: 257.0389607
• SMILES: n1n(c(=O)ccc1c1sccc1)CCN.Cl
• Canonical SMILES: NCCn1nc(ccc1=O)c1cccs1.Cl
• InChI: InChI=1S/C10H11N3OS.ClH/c11-5-6-13-10(14)4-3-8(12-13)9-2-1-7-15-9;/h1-4,7H,5-6,11H2;1H
• InChIKey: PEKPSEUYCWWSPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-6-(thiophen-2-yl)-2,3-dihydropyridazin-3-one hydrochloride
• IUPAC Traditional name: 2-(2-aminoethyl)-6-(thiophen-2-yl)pyridazin-3-one hydrochloride
• Synonyms: 2-(2-Amino-ethyl)-6-thiophen-2-yl-2H-pyridazin-3-one hydrochloride

Database IDs

• MDL Number: MFCD21605993
• PubChem SID: 162028245
• PubChem CID: 71298741

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false