2,7-bis[2-(diethylamino)ethoxy]-9H-fluoren-9-one dihydrochloride

• ChemBase ID: 149530
• Molecular Formular: C25H36Cl2N2O3
• Molecular Mass: 483.47094
• Monoisotopic Mass: 482.21029838
• SMILES: CCN(CC)CCOc1ccc2c(c1)C(=O)c1c2ccc(c1)OCCN(CC)CC.Cl.Cl
• Canonical SMILES: CCN(CCOc1ccc2c(c1)C(=O)c1c2ccc(c1)OCCN(CC)CC)CC.Cl.Cl
• InChI: InChI=1S/C25H34N2O3.2ClH/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19;;/h9-12,17-18H,5-8,13-16H2,1-4H3;2*1H
• InChIKey: BSVYJQAWONIOOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-bis[2-(diethylamino)ethoxy]-9H-fluoren-9-one dihydrochloride
• IUPAC Traditional name: 2,7-bis[2-(diethylamino)ethoxy]fluoren-9-one dihydrochloride
• Synonyms: 2,7-Bis[2-(diethylamino)ethoxy]-9-fluorenone dihydrochloride; Tilorone dihydrochloride; 2,7-双[2-(二乙基氨基)乙氧基]-9-芴酮 二盐酸盐; 替洛隆 二盐酸盐

Database IDs

• CAS Number: 27591-69-1
• MDL Number: MFCD00134071
• PubChem SID: 162243695; 24853201
• PubChem CID: 33958

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6320786
• LogD (pH = 7.4): 1.836271
• Log P: 4.255757
• Molar Refractivity: 123.6707 cm^3
• Polarizability: 49.15824 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-233 °C(lit.)

Safety Information

• RTECS: LL9000000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 7-22-26-37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C25H34N2O3 · 2HCl

DETAILS

Sigma Aldrich - 220957

Packaging
100 mg in glass bottle