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

• ChemBase ID: 114470
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: n1n(c(=O)ccc1c1sccc1)CCCN
• Canonical SMILES: NCCCn1nc(ccc1=O)c1cccs1
• InChI: InChI=1S/C11H13N3OS/c12-6-2-7-14-11(15)5-4-9(13-14)10-3-1-8-16-10/h1,3-5,8H,2,6-7,12H2
• InChIKey: YEDKTUNAZHSTCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11891066
• PubChem SID: 162099679
• PubChem CID: 51663613

CALCULATED PROPERTIES

• Molar Refractivity: 65.3052 cm^3
• Polarizability: 24.372179 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2489817
• LogD (pH = 7.4): -1.5229894
• Log P: 0.7594159

PROPERTIES

Physical Property

• Partition Coefficient: 0.78

Product Information

• Purity: 95%