N-[6-(piperazin-1-yl)pyridazin-3-yl]methanesulfonamide

• ChemBase ID: 297653
• Molecular Formular: C9H15N5O2S
• Molecular Mass: 257.3127
• Monoisotopic Mass: 257.09464575
• SMILES: CS(=O)(=O)Nc1ccc(nn1)N1CCNCC1
• Canonical SMILES: CS(=O)(=O)Nc1ccc(nn1)N1CCNCC1
• InChI: InChI=1S/C9H15N5O2S/c1-17(15,16)13-8-2-3-9(12-11-8)14-6-4-10-5-7-14/h2-3,10H,4-7H2,1H3,(H,11,13)
• InChIKey: AFCGXSDAFXQRRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-(piperazin-1-yl)pyridazin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[6-(piperazin-1-yl)pyridazin-3-yl]methanesulfonamide
• Synonyms: N-[6-(1-Piperazino)-3-pyridazinyl]methanesulfonamide; N-[6-(1-Piperazinyl)-3-pyridazinyl]methanesulfonamide; N-[6-(1-哌嗪)--3-哒嗪]甲烷磺酰胺

Database IDs

• MDL Number: MFCD08061036
• PubChem SID: 180683184
• PubChem CID: 44721354

CALCULATED PROPERTIES

• Acid pKa: 7.6078544
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8580642
• LogD (pH = 7.4): -2.330596
• Log P: -2.0659804
• Molar Refractivity: 66.2586 cm^3
• Polarizability: 25.077543 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%