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

• ChemBase ID: 156903
• Molecular Formular: C27H22N2O2
• Molecular Mass: 406.47578
• Monoisotopic Mass: 406.16812795
• SMILES: C/C=C/C=N/N=C/1\c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: C/C=C/C=N/N=C\1/C(C(=O)c2c1cccc2)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H22N2O2/c1-2-3-18-28-29-25-21-16-10-11-17-22(21)26(30)24(25)27(31)23(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h2-18,23-24H,1H3
• InChIKey: HYQCUKOHQHEHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(but-2-en-1-ylidene)hydrazin-1-ylidene]-2-(2,2-diphenylacetyl)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 3-[2-(but-2-en-1-ylidene)hydrazin-1-ylidene]-2-(2,2-diphenylacetyl)-2H-inden-1-one
• Synonyms: 2-Diphenylacetyl-indan-1,3-dione-1-(2-butenylidene)hydrazone; 3-(2-Butenylidene-hydrazono)-2-diphenylacetyl-indan-1-one; Crotonaldehyde, DAIH derivative; 2-二苯基乙酰基-茚满-1,3-二酮-1-(2-亚丁烯基)腙; 3-(2-亚丁烯基-腙基)-2-二苯基乙酰基-茚满-1-酮; 巴豆醛，DAIH 衍生物

Database IDs

• CAS Number: 103480-19-9
• MDL Number: MFCD10567364
• PubChem SID: 162251040
• PubChem CID: 14345460

CALCULATED PROPERTIES

• Acid pKa: 15.394254
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.6092772
• LogD (pH = 7.4): 5.6092777
• Log P: 5.6092777
• Molar Refractivity: 124.3519 cm^3
• Polarizability: 46.713398 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

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; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H334
• GHS Precautionary statements: P261-P264-P301 + P310-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C27H22N2O2