6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 60072
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1[nH]c(=O)ccc1c1ccccc1
• Canonical SMILES: O=c1ccc(n[nH]1)c1ccccc1
• InChI: InChI=1S/C10H8N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
• InChIKey: IJUIPRDMWWBTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-phenyl-2H-pyridazin-3-one
• Synonyms: 6-Phenyl-3(2H)-pyridazinone; 6-Phenyl-2H-pyridazin-3-one; 6-phenyl-2,3-dihydropyridazin-3-one; 6-Phenylpyridazin-3(2H)-one; 6-苯基-3(2H)-哒嗪酮

Database IDs

• CAS Number: 2166-31-6
• EC Number: 218-505-1
• MDL Number: MFCD00114953
• PubChem SID: 162025813; 24873517
• PubChem CID: 75106

CALCULATED PROPERTIES

• Acid pKa: 10.345383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3598768
• LogD (pH = 7.4): 1.3594465
• Log P: 1.3598826
• Molar Refractivity: 50.7034 cm^3
• Polarizability: 18.644203 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-204 °C(lit.); 202 - 204°C
• Partition Coefficient: 2.042
• Hydrophobicity(logP): 1.459

Safety Information

• Storage Warning: IRRITANT; 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

Pharmacology Properties

• Gene Information: human ... PTPRA(5786)

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H8N2O

DETAILS

Sigma Aldrich - 510602

Packaging
5 g in glass bottle