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[ CAS No. 7152-15-0 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Chemical Structure| 7152-15-0
Chemical Structure| 7152-15-0
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Product Details of [ 7152-15-0 ]

CAS No. :7152-15-0 MDL No. :MFCD00009198
Formula : C8H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :XCLDSQRVMMXWMS-UHFFFAOYSA-N
M.W : 158.20 Pubchem ID :81583
Synonyms :

Calculated chemistry of [ 7152-15-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.05
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 1.16
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 1.38
Consensus Log Po/w : 1.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.3
Solubility : 7.86 mg/ml ; 0.0497 mol/l
Class : Very soluble
Log S (Ali) : -1.8
Solubility : 2.5 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.52
Solubility : 4.72 mg/ml ; 0.0299 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 7152-15-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:3272
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7152-15-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 7152-15-0 ]
  • Downstream synthetic route of [ 7152-15-0 ]

[ 7152-15-0 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 7152-15-0 ]
  • [ 10599-59-4 ]
Reference: [1] Helvetica Chimica Acta, 1932, vol. 15, p. 1118,1121
  • 2
  • [ 563-80-4 ]
  • [ 124-41-4 ]
  • [ 105-58-8 ]
  • [ 42558-54-3 ]
  • [ 7152-15-0 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 2254
[2] Patent: US2407942, 1941, ,
  • 3
  • [ 62-53-3 ]
  • [ 7152-15-0 ]
  • [ 124401-38-3 ]
YieldReaction ConditionsOperation in experiment
81% for 3 h; Reflux 10 g of ethylisobutyrylacetate (63.2 mmol) was dissolved in 30 ml of toluene, and6.5 g of aniline (70 mmol) was added to the resulting mixture and refluxed for 3 hours. When the reaction was completed, 50 ml of IN HCl was added to the resulting reaction mixture, and stirred to separate an organic phase. The organic phase was diluted with 50 ml of ethylacetate, washed with distilled water and saturated saline, and then concentrated under a reduced pressure to obtain brown oil. The resultant brown oil was washed with nucleic acid to obtain 10.5 g of brown oil (Yield: 81percent).[92] IH-NMR (CDC13)δ: 1.14 (d, 6H), 2.71 (m, IH), 3.58 (s, 2H), 7.09 (m, IH),7.24-7.31 (m, 2H), 7.53 (d, 2H), 9.20 (b, IH)[93] Mass (M+l): 206
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 15, p. 4277 - 4281[2] Angew. Chem., 2017, vol. 129, p. 4341 - 4345,5
[3] Patent: WO2009/84827, 2009, A2, . Location in patent: Page/Page column 9
[4] Journal of Medicinal Chemistry, 1990, vol. 33, # 1, p. 61 - 70
[5] Patent: WO2016/16316, 2016, A1, . Location in patent: Page/Page column 292
  • 4
  • [ 7152-15-0 ]
  • [ 124401-38-3 ]
YieldReaction ConditionsOperation in experiment
66% With aniline In acetic acid; ethyl acetate; toluene EXAMPLE 19.1
3-Oxo-4-methylpentananilide
A solution of 47.4 g (0.3 mol) of ethyl 3-oxo-4-methylpentanoate, 27.93 g (0.3 mol) of aniline and 0.6 ml of glacial acetic acid in 360 ml of toluene is boiled under reflux with a water trap for 4 hours.
The reaction mixture is cooled and then washed twice with 0.5 N hydrochloric acid, then twice with saturated sodium bicarbonate solution and then with saturated brine, and is dried and concentrated in vacuo.
The residue is chromatographed on
1 kg of silica gel using toluene/ethyl acetate 10:1.
40.5 g (66percent yield) of pale pink-colored oil.
1 H NMR (CDCl3): δ=1.2 (d, 6H), 2.8 (s, 2H), 3.65 (s, 2H), 7.0-7.75 (m, 5H, 9.1-9.4 (s, br., 1H).
MS: C12 H15 NO2 (205) m/e=205 (M+), 93.
Reference: [1] Patent: US5055484, 1991, A,
  • 5
  • [ 7152-15-0 ]
  • [ 10488-69-4 ]
  • [ 10488-69-4 ]
Reference: [1] Bioscience, Biotechnology and Biochemistry, 1994, vol. 58, # 9, p. 1666 - 1670
  • 6
  • [ 7152-15-0 ]
  • [ 73576-33-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1980, vol. 23, # 5, p. 535 - 541
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 6, p. 2429 - 2439
[3] Patent: WO2018/39621, 2018, A1,
  • 7
  • [ 7152-15-0 ]
  • [ 147118-30-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 2, p. 437 - 444
  • 8
  • [ 7152-15-0 ]
  • [ 147118-39-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 2, p. 437 - 444
  • 9
  • [ 7152-15-0 ]
  • [ 934687-46-4 ]
Reference: [1] Patent: WO2016/16316, 2016, A1,
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