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[ CAS No. 18294-87-6 ] {[proInfo.proName]}

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Chemical Structure| 18294-87-6
Chemical Structure| 18294-87-6
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Product Details of [ 18294-87-6 ]

CAS No. :18294-87-6 MDL No. :MFCD00015482
Formula : C8H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KDFBPHXESBPHTK-UHFFFAOYSA-N
M.W : 140.18 Pubchem ID :86699
Synonyms :

Calculated chemistry of [ 18294-87-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.62
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.75
TPSA : 37.3 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 1.96
Log Po/w (MLOGP) : 1.46
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.51
Solubility : 4.34 mg/ml ; 0.0309 mol/l
Class : Very soluble
Log S (Ali) : -1.87
Solubility : 1.89 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.05
Solubility : 12.5 mg/ml ; 0.0893 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 18294-87-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 18294-87-6 ]

* 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.

  • Downstream synthetic route of [ 18294-87-6 ]

[ 18294-87-6 ] Synthesis Path-Downstream   1~85

  • 1
  • [ 500-22-1 ]
  • [ 18294-87-6 ]
  • 2-cyclohexen-1-yl-3<i>t</i>(?)-[3]pyridyl-acrylic acid [ No CAS ]
  • 2
  • [ 98-01-1 ]
  • [ 18294-87-6 ]
  • 2-cyclohex-1-enyl-3<i>t</i>(?)-[2]furyl-acrylic acid [ No CAS ]
  • 3
  • [ 67-56-1 ]
  • [ 98489-12-4 ]
  • [ 124-41-4 ]
  • [ 18294-87-6 ]
  • [ 1552-91-6 ]
  • 4
  • [ 50-00-0 ]
  • [ 18294-87-6 ]
  • [ 6007-99-4 ]
  • 5
  • [ 50-00-0 ]
  • [ 18294-87-6 ]
  • [ 6051-18-9 ]
  • 7
  • [ 18294-87-6 ]
  • methylmagnesium chloride [ No CAS ]
  • [ 768-50-3 ]
  • 11
  • [ 18294-87-6 ]
  • [ 5292-21-7 ]
  • 12
  • [ 18294-87-6 ]
  • [ 1552-91-6 ]
  • 13
  • [ 18294-87-6 ]
  • [ 52092-29-2 ]
  • 15
  • [ 18294-87-6 ]
  • (1-chloro-cyclohexyl)-acetic acid [ No CAS ]
  • 17
  • [ 18294-87-6 ]
  • cyclohex-1-enyl-acetic acid <i>p</i>-toluidide [ No CAS ]
  • 18
  • [ 18294-87-6 ]
  • 2-cyclohex-2-enylmethyl-3-hydroxy-[1,4]naphthoquinone [ No CAS ]
  • 19
  • [ 18294-87-6 ]
  • [ 122059-25-0 ]
  • 24
  • [ 18294-87-6 ]
  • [ 120-57-0 ]
  • 3ξ-benzo[1,3]dioxol-5-yl-2-cyclohex-1-enyl-acrylic acid [ No CAS ]
  • 25
  • [ 100620-59-5 ]
  • [ 18294-87-6 ]
  • 26
  • [ 53723-52-7 ]
  • [ 18294-87-6 ]
  • 28
  • [ 14399-63-4 ]
  • [ 18294-87-6 ]
  • [ 1552-91-6 ]
  • 31
  • [ 51951-47-4 ]
  • [ 18294-87-6 ]
  • 33
  • [ 463-51-4 ]
  • [ 108-94-1 ]
  • [ 18294-87-6 ]
  • 34
  • [ 18294-87-6 ]
  • [ 108-94-1 ]
  • [ 7465-39-6 ]
  • 35
  • [ 18294-87-6 ]
  • [ 127-08-2 ]
  • [ 108-24-7 ]
  • [ 100-52-7 ]
  • 2-cyclohex-1-enyl-3-phenyl-acrylic acid [ No CAS ]
  • 36
  • [ 18294-87-6 ]
  • [ 108-24-7 ]
  • [ 100-52-7 ]
  • [ 121-44-8 ]
  • 2-cyclohex-1-enyl-3-phenyl-acrylic acid [ No CAS ]
  • 37
  • [ 18294-87-6 ]
  • [ 555-16-8 ]
  • 2-cyclohex-1-enyl-3-(4-nitro-phenyl)-acrylic acid [ No CAS ]
  • 38
  • [ 18294-87-6 ]
  • [ 100-52-7 ]
  • 2-cyclohex-1-enyl-3-phenyl-acrylic acid [ No CAS ]
  • 39
  • [ 18294-87-6 ]
  • [ 123-08-0 ]
  • 2-cyclohex-1-enyl-3-(4-hydroxy-phenyl)-acrylic acid [ No CAS ]
  • 41
  • [ 18294-87-6 ]
  • [ 120-14-9 ]
  • [ 6332-34-9 ]
  • 42
  • [ 18294-87-6 ]
  • [ 100-66-3 ]
  • [<i>trans</i>(?)-4-(4-methoxy-phenyl)-cyclohexyl]-acetic acid [ No CAS ]
  • 43
  • [ 18294-87-6 ]
  • [ 100-83-4 ]
  • [ 121-44-8 ]
  • 2-cyclohex-1-enyl-3-(3-hydroxy-phenyl)-acrylic acid [ No CAS ]
  • 44
  • [ 18294-87-6 ]
  • [ 552-89-6 ]
  • [ 101090-53-3 ]
  • 45
  • [ 121-30-2 ]
  • [ 18294-87-6 ]
  • [ 111293-37-9 ]
  • 46
  • [ 18294-87-6 ]
  • [ 122-99-6 ]
  • Cyclohex-1-enyl-acetic acid 2-phenoxy-ethyl ester [ No CAS ]
  • 47
  • [ 18294-87-6 ]
  • [ 3197-68-0 ]
YieldReaction ConditionsOperation in experiment
90% With lithium aluminium tetrahydride; In tetrahydrofuran; for 3h;Reflux; In the preparation of the compound in the process B, takes one 250 ml of dry three-opening reaction bottle, syringe for adding 100 ml anhydrous tetrahydrofuran, under ice bath by adding tetrahydro (3.25g, 85 . 6mmol). Stirring 5min after, under ice bath dropwise compound A (1 - cyclohexene -1 - acetic acid) (8g, 57.1mmol) tetrahydrofuran solution 50 ml, after adding system to rise to room temperature reaction 15min after heating to reflux the reaction 3h. After the reaction, under ice bath slowly adding water (30 ml), 20% NaOH (30 ml), diatomaceous earth filtration, filtrate turns on lathe does, 200 ml dichloromethane dilution, washing the organic phase with saturated sodium chloride, dried with anhydrous sodium sulfate. Filtration, the organic phase turns on lathe does. Get a light yellow oily matter 6.48g. The product without further processing directly in the next step reaction. Yield: 90%
  • 48
  • [ 90926-48-0 ]
  • [ 18294-87-6 ]
  • 49
  • [ 186581-53-3 ]
  • [ 18294-87-6 ]
  • [ 53723-52-7 ]
  • 50
  • [ 110-88-3 ]
  • [ 18294-87-6 ]
  • [ 6007-99-4 ]
  • [ 54661-34-6 ]
  • [ 6051-18-9 ]
  • 51
  • [ 5707-04-0 ]
  • [ 18294-87-6 ]
  • [ 63048-53-3 ]
  • 52
  • [ 18294-87-6 ]
  • [ 64-17-5 ]
  • [ 4709-59-5 ]
  • 53
  • [ 18294-87-6 ]
  • [ 67-66-3 ]
  • [ 80934-68-5 ]
  • 55
  • [ 18294-87-6 ]
  • [ 73641-00-6 ]
  • [ 87629-97-8 ]
  • 56
  • [ 124-38-9 ]
  • C7H13Li [ No CAS ]
  • [ 18294-87-6 ]
  • [ 859849-88-0 ]
  • 57
  • [ 21448-77-1 ]
  • [ 3675-31-8 ]
  • [ 18294-87-6 ]
  • [ 6051-03-2 ]
  • 58
  • [ 18294-87-6 ]
  • [ 120-20-7 ]
  • [ 138949-56-1 ]
  • 59
  • [ 18294-87-6 ]
  • [ 591-51-5 ]
  • [ 1017-23-8 ]
  • 61
  • 1-cyclohexenylacetoyloxytrimethylsilane [ No CAS ]
  • [ 18294-87-6 ]
  • [ 27345-72-8 ]
  • 62
  • [ 18294-87-6 ]
  • [ 530-62-1 ]
  • 2-Cyclohex-1-enyl-1-imidazol-1-yl-ethanone [ No CAS ]
  • 63
  • [ 18294-87-6 ]
  • C27H26NO4Se(1+)*F6P(1-) [ No CAS ]
  • (3aR,7aS)-3a-[2-((4aS,5aS,9aR,9bR)-2,8-Diphenyl-hexahydro-bis[1,3]dioxino[5,4-b;4',5'-d]pyrrol-5-ylmethyl)-phenylselanyl]-hexahydro-benzofuran-2-one [ No CAS ]
  • 64
  • [ 18294-87-6 ]
  • [ 120-20-7 ]
  • [ 176167-07-0 ]
  • 65
  • [ 108-86-1 ]
  • [ 18294-87-6 ]
  • [ 189000-05-3 ]
  • 66
  • [ 18294-87-6 ]
  • [ 106-46-7 ]
  • 5,8-Dichloro-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one [ No CAS ]
  • 67
  • [ 18294-87-6 ]
  • [ 95-47-6 ]
  • 6,7-Dimethyl-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one [ No CAS ]
  • 68
  • [ 18294-87-6 ]
  • [ 185517-27-5 ]
  • C20H29NO4Se [ No CAS ]
  • 69
  • [ 18294-87-6 ]
  • [ 100-66-3 ]
  • [ 101869-96-9 ]
  • 70
  • [ 18294-87-6 ]
  • [ 121-69-7 ]
  • 6-Dimethylamino-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one [ No CAS ]
  • 71
  • [ 18294-87-6 ]
  • [ 108-90-7 ]
  • 6-Chloro-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one [ No CAS ]
  • 72
  • [ 18294-87-6 ]
  • [ 108-88-3 ]
  • [ 145474-35-7 ]
  • 73
  • [ 18294-87-6 ]
  • [ 91-66-7 ]
  • 6-Diethylamino-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one [ No CAS ]
  • 74
  • [ 18294-87-6 ]
  • [ 150-78-7 ]
  • 5,8-Dimethoxy-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one [ No CAS ]
  • 75
  • [ 18294-87-6 ]
  • [ 151-10-0 ]
  • 6,8-Dimethoxy-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one [ No CAS ]
  • 77
  • [ 18294-87-6 ]
  • [ 168753-03-5 ]
  • (3aS,7aR)-3a-[2-((2R,4aS,5aS,8R,9aR,9bR)-2,8-Diphenyl-hexahydro-bis[1,3]dioxino[5,4-b;4',5'-d]pyrrol-5-ylmethyl)-phenylselanyl]-hexahydro-benzofuran-2-one [ No CAS ]
  • (3aR,7aS)-3a-[2-((2R,4aS,5aS,8R,9aR,9bR)-2,8-Diphenyl-hexahydro-bis[1,3]dioxino[5,4-b;4',5'-d]pyrrol-5-ylmethyl)-phenylselanyl]-hexahydro-benzofuran-2-one [ No CAS ]
  • 78
  • [ 108-86-1 ]
  • [ 18294-87-6 ]
  • 7-Bromo-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one [ No CAS ]
  • 79
  • [ 18294-87-6 ]
  • [ 91-16-7 ]
  • 6,7-Dimethoxy-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one [ No CAS ]
  • 80
  • [ 18294-87-6 ]
  • [ 100-66-3 ]
  • 7-Methoxy-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one [ No CAS ]
  • 81
  • [ 18294-87-6 ]
  • [ 121-69-7 ]
  • 7-Dimethylamino-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one [ No CAS ]
  • 82
  • [ 18294-87-6 ]
  • [ 108-90-7 ]
  • [ 27726-40-5 ]
  • 83
  • [ 18294-87-6 ]
  • [ 98-86-2 ]
  • 6-Acetyl-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one [ No CAS ]
  • 84
  • [ 18294-87-6 ]
  • [ 95-50-1 ]
  • 6,7-Dichloro-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one [ No CAS ]
  • 85
  • [ 18294-87-6 ]
  • [ 108-88-3 ]
  • 7-Methyl-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one [ No CAS ]
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