6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 56071
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1ccc(cc1)C1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)c1ccccc1
• InChI: InChI=1S/C10H10N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
• InChIKey: KSGYMLDMYPAMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-phenyl-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 4,5-Dihydro-6-phenyl-3(2H)-pyridazinone; 6-Phenyl-4,5-dihydropyridazin-3(2H)-one; 4,5-二氢-6-苯基-3(2H)-哒嗪酮

Database IDs

• CAS Number: 1011-46-7
• MDL Number: MFCD00099597
• PubChem SID: 162060834; 24873515
• PubChem CID: 242935

CALCULATED PROPERTIES

• Acid pKa: 11.796323
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0022417
• LogD (pH = 7.4): 1.0022976
• Log P: 1.002314
• Molar Refractivity: 49.6334 cm^3
• Polarizability: 18.886396 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-154 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H10N2O