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

• ChemBase ID: 156953
• Molecular Formular: C26H22N2O2
• Molecular Mass: 394.46508
• Monoisotopic Mass: 394.16812795
• SMILES: CC/C=N/N=C/1\c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC/C=N/N=C/1\c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H22N2O2/c1-2-17-27-28-24-20-15-9-10-16-21(20)25(29)23(24)26(30)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-17,22-23H,2H2,1H3
• InChIKey: WYNULXLCEYYXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-diphenylacetyl)-3-(2-propylidenehydrazin-1-ylidene)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-(2,2-diphenylacetyl)-3-(2-propylidenehydrazin-1-ylidene)-2H-inden-1-one
• Synonyms: 2-Diphenylacetyl-3-(propylidene-hydrazono)indan-1-one; 2-Diphenylacetyl-indan-1,3-dione-1-propylidenehydrazone; Propionaldehyde, DAIH derivative; 2-二苯基乙酰基-3-(亚丙基-腙基)茚满-1-酮; 2-二苯基乙酰基-茚满-1,3-二酮-1-亚丙基腙; 丙醛，DAIH 衍生物

Database IDs

• CAS Number: 1119449-20-5
• MDL Number: MFCD10567362
• Beilstein Number: 2019900
• PubChem SID: 162251090
• PubChem CID: 14345459

CALCULATED PROPERTIES

• Acid pKa: 15.39426
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1668854
• LogD (pH = 7.4): 5.1668854
• Log P: 5.1668854
• Molar Refractivity: 118.6576 cm^3
• Polarizability: 45.10448 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

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: 2
• Risk Statements: 25-43-50/53
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H317-H410
• GHS Precautionary statements: P264-P273-P280-P301 + P310-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

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