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| CAS No.: | 88107-10-2 |
|---|---|
| Name: | LY 171883 |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C16H22N4O3 |
| Molecular Weight: | 318.376 |
| Synonyms: | Ethanone,1-[2-hydroxy-3-propyl-4-[4-(1H-tetrazol-5-yl)butoxy]phenyl]- (9CI);LY 171883;Tomelukast; |
| Density: | 1.22 g/cm3 |
| Melting Point: | 117-119℃ |
| Boiling Point: | 553 °C at 760 mmHg |
| Flash Point: | 288.3 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 36 |
| PSA: | 100.99000 |
| LogP: | 2.46210 |
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- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 90221-55-92-bromo-5-methylbenzaldehyde
- 885590-99-82,3-DIFLUORO-4-IODOBENZALDEHYDE
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
- 911112-05-55-Iodo-3-(trifluoromethyl)-2-pyridinamine
- 886364-50-71-(5-Bromo-2-pyridinyl)-2,2,2-trifluoroethanone
- Total:12 Page 1 of 1 1
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Specification
This chemical is called Ethanone, 1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]-, and its CAS registry number is 88107-10-2. With the molecular formula of C16H22N4O3, its product category is Prostanoid Receptor and Related. In addition, this chemical should be sealed in the cool and dry place.
Other characteristics of the Ethanone, 1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]- can be summarised as followings: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.59; (4)ACD/LogD (pH 7.4): 1.24; (5)ACD/BCF (pH 5.5): 43.2; (6)ACD/BCF (pH 7.4): 1.97; (7)ACD/KOC (pH 5.5): 392.74; (8)ACD/KOC (pH 7.4): 17.89; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 79.13 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 86.11 cm3; (15)Molar Volume: 260.9 cm3; (16)Polarizability: 34.13×10-24cm3; (17)Surface Tension: 56 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 288.3 °C; (20)Enthalpy of Vaporization: 86.49 kJ/mol; (21)Boiling Point: 553 °C at 760 mmHg; (22)Vapour Pressure: 7.73E-13 mmHg at 25°C.
Production method of this chemical: The Ethanone, 1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]- could be obtained by the reactant of 5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentanenitrile. This reaction needs the reagent of NaN3, Et3N*HCl, and the solvent of various solvent(s). The yield is 76 %. In addition, this reaction should be taken for 3 hours at the temperature of 150 °C.
When you are using this chemical, please be cautious about it as the following: This chemical is harmful if swallowed. Wear suitable protective clothing if you use it.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(c2ccc(OCCCCc1nnnn1)c(c2O)CCC)C
2.InChI: InChI=1/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)3.InChIKey: MWYHLEQJTQJHSS-UHFFFAOYAZ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| monkey | LD | oral | > 500mg/kg (500mg/kg) | GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Fundamental and Applied Toxicology. Vol. 14, Pg. 123, 1990. |
| rat | LD50 | oral | 650mg/kg (650mg/kg) | LIVER: OTHER CHANGES | Fundamental and Applied Toxicology. Vol. 10, Pg. 672, 1988. |