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23642-66-2 molecular structure
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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 and InChIs

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

Cite this record

CBID:99996 http://www.chembase.cn/molecule-99996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
23642-66-2
EC Number
245-801-8
MDL Number
MFCD00058493
PubChem SID
162086242
24892000
PubChem CID
198015

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 198015 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8231815  LogD (pH = 7.4) 3.1831942 
Log P 4.919877  Molar Refractivity 90.5678 cm3
Polarizability 34.142334 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chlorform expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
158-159°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
KL8275000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific TRC TRC
Apollo Scientific Ltd - PC8120 external link
An anti-hyperlipoproteinemic.
Toronto Research Chemicals - B135000 external link
Used as an antihyperlipoproteinemic therapeutic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Beckett, A.H., et al.: J. Pharm. Pharmacol., 23, 950 (1971)
  • • Brindley, D.N., et al.: J. Pharm. Pharmacol., 28, 670 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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