2-(2,2-diphenylacetyl)-3-[2-(propan-2-ylidene)hydrazin-1-ylidene]-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 156907
• Molecular Formular: C26H22N2O2
• Molecular Mass: 394.46508
• Monoisotopic Mass: 394.16812795
• SMILES: CC(=N/N=C/1\c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1)C
• Canonical SMILES: CC(=N/N=C/1\c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C26H22N2O2/c1-17(2)27-28-24-20-15-9-10-16-21(20)25(29)23(24)26(30)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,22-23H,1-2H3
• InChIKey: AGSDZTBXEYDVJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-diphenylacetyl)-3-[2-(propan-2-ylidene)hydrazin-1-ylidene]-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-(2,2-diphenylacetyl)-3-[2-(propan-2-ylidene)hydrazin-1-ylidene]-2H-inden-1-one
• Synonyms: 2-Diphenylacetyl-indan-1,3-dione-1-isopropylidenehydrazone; Acetone, DAIH derivative; 2-Diphenylacetyl-3-(isopropylidene-hydrazono)indan-1-one; 2-二苯乙酰基-1,3-茚二酮-1-异亚丙基腙; 2-二苯乙酰基-3-(异亚丙基-腙)茚酮; 丙酮，DAIH 衍生物

Database IDs

• CAS Number: 6287-79-2
• MDL Number: MFCD10567345
• PubChem SID: 162251044
• PubChem CID: 5354516

CALCULATED PROPERTIES

• Acid pKa: 15.394256
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9545913
• LogD (pH = 7.4): 4.9545913
• Log P: 4.9545913
• Molar Refractivity: 118.5072 cm^3
• Polarizability: 45.104477 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-43
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H413
• GHS Precautionary statements: P280-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C26H22N2O2