4-amino-6-(thiophen-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 114117
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: c1(n[nH]c(=O)c(c1)N)c1sccc1
• Canonical SMILES: O=c1[nH]nc(cc1N)c1cccs1
• InChI: InChI=1S/C8H7N3OS/c9-5-4-6(10-11-8(5)12)7-2-1-3-13-7/h1-4H,(H2,9,10)(H,11,12)
• InChIKey: CVGKZKXSWZTOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-(thiophen-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-amino-6-(thiophen-2-yl)-2H-pyridazin-3-one
• Synonyms: 4-amino-6-(2-thienyl)pyridazin-3(2{H})-one

Database IDs

• MDL Number: MFCD10009040
• PubChem SID: 162099122
• PubChem CID: 28474569

CALCULATED PROPERTIES

• Acid pKa: 10.083949
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38874754
• LogD (pH = 7.4): 0.38796297
• Log P: 0.3887587
• Molar Refractivity: 51.2182 cm^3
• Polarizability: 18.500383 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.585

Product Information

• Purity: 95+%