2-(1-aminopropan-2-yl)-6-(thiophen-2-yl)-2,3-dihydropyridazin-3-one hydrochloride

• ChemBase ID: 62499
• Molecular Formular: C11H14ClN3OS
• Molecular Mass: 271.76636
• Monoisotopic Mass: 271.05461076
• SMILES: n1n(c(=O)ccc1c1sccc1)C(CN)C.Cl
• Canonical SMILES: NCC(n1nc(ccc1=O)c1cccs1)C.Cl
• InChI: InChI=1S/C11H13N3OS.ClH/c1-8(7-12)14-11(15)5-4-9(13-14)10-3-2-6-16-10;/h2-6,8H,7,12H2,1H3;1H
• InChIKey: GCRJGWNFUCKRDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-aminopropan-2-yl)-6-(thiophen-2-yl)-2,3-dihydropyridazin-3-one hydrochloride
• IUPAC Traditional name: 2-(1-aminopropan-2-yl)-6-(thiophen-2-yl)pyridazin-3-one hydrochloride
• Synonyms: 2-(2-Amino-1-methyl-ethyl)-6-thiophen-2-yl-2H-pyridazin-3-one hydrochloride

Database IDs

• MDL Number: MFCD21605991
• PubChem SID: 162028238
• PubChem CID: 71298739

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7828559
• LogD (pH = 7.4): -0.45424676
• Log P: 1.1160313
• Molar Refractivity: 64.8586 cm^3
• Polarizability: 24.372179 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