2-(2,2-diphenylacetyl)-3-(2-ethylidenehydrazin-1-ylidene)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 156906
• Molecular Formular: C25H20N2O2
• Molecular Mass: 380.4385
• Monoisotopic Mass: 380.15247789
• SMILES: C/C=N/N=C/1\c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: C/C=N/N=C/1\c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H20N2O2/c1-2-26-27-23-19-15-9-10-16-20(19)24(28)22(23)25(29)21(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h2-16,21-22H,1H3
• InChIKey: IKWSJQIXRGFICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-diphenylacetyl)-3-(2-ethylidenehydrazin-1-ylidene)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-(2,2-diphenylacetyl)-3-(2-ethylidenehydrazin-1-ylidene)-2H-inden-1-one
• Synonyms: 2-Diphenylacetyl-3-(ethylidene-hydrazono)indan-1-one; 2-Diphenylacetyl-indan-1,3-dione-1-ethylidenehydrazone; Acetaldehyde, DAIH derivative; 2-二苯乙酰基-1,3-茚二酮-1-亚乙基腙; 2-二苯乙酰基-3-(亚乙基-腙基)茚酮; 乙醛，DAIH 衍生物

Database IDs

• CAS Number: 101228-21-1
• MDL Number: MFCD10567349
• PubChem SID: 162251043
• PubChem CID: 14345457

CALCULATED PROPERTIES

• Acid pKa: 15.39426
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4663496
• LogD (pH = 7.4): 4.4663496
• Log P: 4.4663496
• Molar Refractivity: 114.0307 cm^3
• Polarizability: 43.25927 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-43-50/53
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P501
• 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): C25H20N2O2