1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 157953
• Molecular Formular: C19H14F3NO
• Molecular Mass: 329.3157696
• Monoisotopic Mass: 329.10274873
• SMILES: Cn1cc(c(=O)c(c1)c1cccc(c1)C(F)(F)F)c1ccccc1
• Canonical SMILES: Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1
• InChI: InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3
• InChIKey: YWBVHLJPRPCRSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: fluridone
• Synonyms: Fluridon; 氟啶酮

Database IDs

• CAS Number: 59756-60-4
• EC Number: 261-916-6
• MDL Number: MFCD00078682
• Beilstein Number: 1547990
• PubChem SID: 162252089; 24869026
• PubChem CID: 43079

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.870791
• LogD (pH = 7.4): 4.8708234
• Log P: 4.870824
• Molar Refractivity: 87.789 cm^3
• Polarizability: 32.05077 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UU7786500
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 60
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H411
• GHS Precautionary statements: P273-P280-P312
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H14F3NO

DETAILS

Sigma Aldrich - 45511

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