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

• ChemBase ID: 156905
• Molecular Formular: C24H18N2O2
• Molecular Mass: 366.41192
• Monoisotopic Mass: 366.13682783
• SMILES: C=N/N=C/1\c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: C=N/N=C/1\c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H18N2O2/c1-25-26-22-18-14-8-9-15-19(18)23(27)21(22)24(28)20(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15,20-21H,1H2
• InChIKey: WGCHXJADQZBUFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-diphenylacetyl)-3-(2-methylidenehydrazin-1-ylidene)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-(2,2-diphenylacetyl)-3-(2-methylidenehydrazin-1-ylidene)-2H-inden-1-one
• Synonyms: 2-Diphenylacetyl-3-(methylene-hydrazono)indan-1-one; 2-Diphenylacetyl-indan-1,3-dione-1-methylidenehydrazone; Formaldehyde, DAIH derivative; 2-二苯基乙酰基-3-(亚甲基-腙基)茚满-1-酮; 2-二苯基乙酰基-茚满-1,3-二酮-1-亚甲基腙; 甲醛，DAIH 衍生物

Database IDs

• CAS Number: 1119449-21-6
• MDL Number: MFCD10567346
• Beilstein Number: 2010439
• PubChem SID: 162251042
• PubChem CID: 71312363

CALCULATED PROPERTIES

• Acid pKa: 15.394266
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.381336
• LogD (pH = 7.4): 4.381336
• Log P: 4.381336
• Molar Refractivity: 108.6194 cm^3
• Polarizability: 41.414215 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
• 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): C24H18N2O2