2-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)ethyl benzoate hydrochloride

• ChemBase ID: 99996
• Molecular Formular: C19H21ClF3NO2
• Molecular Mass: 387.8237496
• Monoisotopic Mass: 387.12129126
• SMILES: FC(c1cccc(c1)CC(C)NCCOC(=O)c1ccccc1)(F)F.Cl
• Canonical SMILES: CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C19H20F3NO2.ClH/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16;/h2-9,13-14,23H,10-12H2,1H3;1H
• InChIKey: NLOALSPYZIIXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)ethyl benzoate hydrochloride
• IUPAC Traditional name: benfluorex hydrochloride
• Synonyms: Benfluorex hydrochloride; 2-({1-[3-(Trifluoromethyl)phenyl]prop-2-yl}amino)ethyl benzoate hydrochloride; 2-[[1-Methyl-2-[3-(trifluoromethyl)-phenyl]ethyl]amino]ethanol Benzoate HCl Salt; Mediator; Mediaxal; Benfluorex Hydrochloride; Benfluorex hydrochloride; N-(1-甲基-2-(3-[三氟甲基]-苯基)乙基]氨基乙醇苯甲酸酯; 苯氟雷司 盐酸盐

Database IDs

• CAS Number: 23642-66-2
• EC Number: 245-801-8
• MDL Number: MFCD00058493
• PubChem SID: 162086242; 24892000
• PubChem CID: 198015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8231815
• LogD (pH = 7.4): 3.1831942
• Log P: 4.919877
• Molar Refractivity: 90.5678 cm^3
• Polarizability: 34.142334 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chlorform; Methanol; Water
• Apperance: White Solid
• Melting Point: 158-159°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• RTECS: KL8275000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Apollo Scientific Ltd - PC8120

An anti-hyperlipoproteinemic.

Toronto Research Chemicals - B135000

Used as an antihyperlipoproteinemic therapeutic.

REFERENCES

• Beckett, A.H., et al.: J. Pharm. Pharmacol., 23, 950 (1971)
• Brindley, D.N., et al.: J. Pharm. Pharmacol., 28, 670 (1976)