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[ CAS No. 7223-30-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7223-30-5
Chemical Structure| 7223-30-5
Chemical Structure| 7223-30-5
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Product Details of [ 7223-30-5 ]

CAS No. :7223-30-5 MDL No. :MFCD00110991
Formula : C9H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :HJZZEVFDPBDIDQ-UHFFFAOYSA-N
M.W : 145.16 Pubchem ID :522449
Synonyms :

Calculated chemistry of [ 7223-30-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.09
TPSA : 43.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 0.6
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.39 mg/ml ; 0.00956 mol/l
Class : Soluble
Log S (Ali) : -1.9
Solubility : 1.83 mg/ml ; 0.0126 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.05
Solubility : 1.3 mg/ml ; 0.00897 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 7223-30-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7223-30-5 ]

* 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 [ 7223-30-5 ]

[ 7223-30-5 ] Synthesis Path-Downstream   1~85

  • 2
  • [ 110-89-4 ]
  • [ 7223-30-5 ]
  • β-piperidino-cinnamic acid amide, β-piperidino-β-phenyl-acrylic acid amide [ No CAS ]
  • 4
  • [ 917-64-6 ]
  • [ 60-29-7 ]
  • [ 7223-30-5 ]
  • [ 935-02-4 ]
  • 10
  • [ 7223-30-5 ]
  • phenyl-propiolic acid chloroamide [ No CAS ]
  • 11
  • [ 7223-30-5 ]
  • β-iodo-cinnamic acid amide [ No CAS ]
  • 12
  • [ 7223-30-5 ]
  • phenyl-propiolic acid bromoamide [ No CAS ]
  • 15
  • [ 2216-94-6 ]
  • [ 7223-30-5 ]
YieldReaction ConditionsOperation in experiment
92% With ammonium hydroxide; General procedure: Synthetic methods for the PG3 compound and its analogs. As described in Table 1 , 3-Phenylprop-2-ynamide (la) was prepared in high yield according to literature procedures by the reaction of 3-phenylprop-2-ynoic acid ester with aqueous ammonia solution (Struebing et al. Tetrahedron (2005) 61:11333). Following this procedure, the corresponding arylpropynamides lb-e were obtained in good yields by ammonolysis of the crude arylpropynoic ethyl esters, which in turn resulted from esterification of the corresponding arylpropynoic acids with ethanol.
  • 16
  • [ 56180-40-6 ]
  • [ 7223-30-5 ]
  • 18
  • [ 1118-02-1 ]
  • [ 932-87-6 ]
  • [ 7223-30-5 ]
  • 21
  • [ 75-15-0 ]
  • [ 7223-30-5 ]
  • [ 3806-42-6 ]
  • 22
  • [ 463-58-1 ]
  • [ 7223-30-5 ]
  • [ 3774-99-0 ]
YieldReaction ConditionsOperation in experiment
50% With 1,3-bis(2',6'-diisopropylphenyl)imidazol-2-ylidene; In N,N-dimethyl-formamide; at 60℃; for 12h;Schlenk technique; Under a carbonyl sulfide atmosphere, a stirrer, 5.0 mmol of 5 mmol of <strong>[7223-30-5]3-phenylpropynamide</strong>, 0.025 mmol of NHC (R9, R10 as 2,6-diisopropylphenyl), 1 ml of dimethylformamide added to a 10 ml of schlenk flask. After stirring at 60 C for 12 hours, the heating and stirring were stopped, and the mixture was cooled to room temperature. The reaction solution in the schlenk flask was dissolved in 2 ml of dichloromethane and transferred to a 50 ml round bottom single-necked flask (3×2 ml). The schlenk bottle was rinsed with dichloromethane and the solvent was removed in vacuo to give a crude material.The crude product was separated and purified by column chromatography (developing solvent: dichloromethane / methanol = 20:1). The yield was 50%.
  • 23
  • [ 628-30-8 ]
  • [ 7223-30-5 ]
  • [ 36937-23-2 ]
  • 24
  • [ 15783-70-7 ]
  • [ 7223-30-5 ]
  • 25
  • [ 7223-30-5 ]
  • [ 368-39-8 ]
  • ethyl 3-phenyl-2-propynimidate tetrafluoroborate [ No CAS ]
  • 26
  • [ 7223-30-5 ]
  • 3-bromobenzo<b>thiophene-2-sulfonamide [ No CAS ]
  • 27
  • [ 7223-30-5 ]
  • [ 103-72-0 ]
  • [ 38771-64-1 ]
  • 28
  • [ 7223-30-5 ]
  • [ 103-81-1 ]
  • [ 106658-34-8 ]
  • 30
  • [ 7223-30-5 ]
  • [ 556-61-6 ]
  • [ 36946-78-8 ]
  • 31
  • [ 1189-71-5 ]
  • [ 2170-06-1 ]
  • [ 7223-30-5 ]
  • 32
  • [ 7223-30-5 ]
  • [ 57-06-7 ]
  • [ 99819-29-1 ]
  • 33
  • [ 7223-30-5 ]
  • [ 1122-82-3 ]
  • [ 34765-54-3 ]
  • 34
  • [ 7223-30-5 ]
  • [ 621-30-7 ]
  • [ 34761-24-5 ]
  • 36
  • [ 628-30-8 ]
  • [ 7223-30-5 ]
  • [ 74-88-4 ]
  • [ 109346-01-2 ]
  • 37
  • [ 7223-30-5 ]
  • [ 74-88-4 ]
  • [ 36937-23-2 ]
  • [ 14230-03-6 ]
  • 39
  • [ 7223-30-5 ]
  • 3-bromo-2-carbamoylbenzo[b]selenophene [ No CAS ]
  • 40
  • [ 7223-30-5 ]
  • 4-Bromo-5-phenyl-isothiazol-3-one [ No CAS ]
  • 41
  • [ 7223-30-5 ]
  • (E)-2,3-Dibromo-N-((E)-2-bromo-1-carbamoyl-2-phenyl-vinylsulfanyl)-3-phenyl-acrylamide [ No CAS ]
  • 2,3-Dibromo-3,6-diphenyl-2,3-dihydro-[1,4]dithiine-2,5-dicarboxylic acid diamide [ No CAS ]
  • 42
  • [ 75-15-0 ]
  • [ 7223-30-5 ]
  • CH3-Hal [ No CAS ]
  • [ 28996-51-2 ]
  • [ 5178-04-1 ]
  • 43
  • [ 75-15-0 ]
  • [ 7223-30-5 ]
  • C2H5-Hal [ No CAS ]
  • [ 16476-84-9 ]
  • [ 18331-34-5 ]
  • 44
  • [ 75-15-0 ]
  • [ 7223-30-5 ]
  • C6H5-CH2-Hal [ No CAS ]
  • [ 23509-48-0 ]
  • [ 119872-13-8 ]
  • 46
  • [ 2216-94-6 ]
  • concentrated alcoholic ammonia [ No CAS ]
  • [ 7223-30-5 ]
  • 50
  • phenylpropiolyl-carbamic acid ethyl ester [ No CAS ]
  • [ 7223-30-5 ]
  • 52
  • [ 7223-30-5 ]
  • sodium hypochlorite [ No CAS ]
  • phenyl-propiolic acid chloroamide [ No CAS ]
  • 53
  • [ 7223-30-5 ]
  • [ 108-95-2 ]
  • sodium [ No CAS ]
  • β-phenoxy-cinnamic acid amide [ No CAS ]
  • 54
  • [ 67-56-1 ]
  • [ 7223-30-5 ]
  • sodium hypochlorite [ No CAS ]
  • [ 140-29-4 ]
  • 55
  • phenylpropioloyl-carbamic acid ethyl ester [ No CAS ]
  • ammonium hydroxide [ No CAS ]
  • [ 7223-30-5 ]
  • 56
  • [ 7223-30-5 ]
  • [ 334709-79-4 ]
  • 57
  • [ 7223-30-5 ]
  • [ 201230-82-2 ]
  • [ 278603-80-8 ]
  • 3a-hydroxy-6-oxo-3-phenyl-1,3a,4,5,6,6a-hexahydro-pentalene-2-carboxylic acid amide [ No CAS ]
  • 59
  • [ 7223-30-5 ]
  • [ 71-43-2 ]
  • [ 147355-13-3 ]
  • 60
  • [ 930-88-1 ]
  • [ 123-73-9 ]
  • [ 7223-30-5 ]
  • N-(2,3,3a,4,7,7a-hexahydro-2-methyl-1,3-dioxo-1H-isoindol-4-yl)-3-phenylpropiolamide [ No CAS ]
  • 61
  • [ 930-88-1 ]
  • [ 497-03-0 ]
  • [ 7223-30-5 ]
  • N-(2,3,3a,4,7,7a-hexahydro-2,5-dimethyl-1,3-dioxo-1H-isoindol-4-yl)-3-phenylpropiolamide [ No CAS ]
  • 62
  • [ 930-88-1 ]
  • [ 6728-26-3 ]
  • [ 7223-30-5 ]
  • N-(4-ethyl-2,3,3a,4,7,7a-hexahydro-2-methyl-1,3-dioxo-1H-isoindol-7-yl)-3-phenylpropiolamide [ No CAS ]
  • 63
  • [ 930-88-1 ]
  • [ 1576-87-0 ]
  • [ 7223-30-5 ]
  • N-(2,3,3a,4,7,7a-hexahydro-2,7-dimethyl-1,3-dioxo-1H-isoindol-4-yl)-3-phenylpropiolamide [ No CAS ]
  • 64
  • [ 930-88-1 ]
  • [ 107-86-8 ]
  • [ 7223-30-5 ]
  • N-(2,3,3a,4,7,7a-hexahydro-2,6-dimethyl-1,3-dioxo-1H-isoindol-4-yl)-3-phenylpropiolamide [ No CAS ]
  • 65
  • [ 930-88-1 ]
  • [ 7223-30-5 ]
  • [ 623-36-9 ]
  • N-(2,3,3a,4,7,7a-hexahydro-2,5,7-trimethyl-1,3-dioxo-1H-isoindol-4-yl)-3-phenylpropiolamide [ No CAS ]
  • 66
  • [ 123-73-9 ]
  • [ 7223-30-5 ]
  • [ 3278-31-7 ]
  • 1,4-di-(N-(2,3,3a,4,7,7a-hexahydro-2-methyl-1,3-dioxo-1H-isoindol-4-yl)-3-phenylpropiolamide)-phenylene [ No CAS ]
  • 67
  • [ 123-73-9 ]
  • [ 7223-30-5 ]
  • [ 107-13-1 ]
  • N-(6-cyanocyclohex-2-enyl)-3-phenylpropiolamide [ No CAS ]
  • 68
  • [ 6728-26-3 ]
  • [ 7223-30-5 ]
  • [ 762-42-5 ]
  • dimethyl 3-(3-phenylpropiolamido)-6-ethylcyclohexa-1,4-diene-1,2-dicarboxylate [ No CAS ]
  • 69
  • [ 7223-30-5 ]
  • [ 2904-57-6 ]
  • 5-phenyl-3-(2,4,6-trimethylphenyl)isoxazole-4-carboxamide [ No CAS ]
  • 71
  • [ 7223-30-5 ]
  • [ 886-38-4 ]
  • C24H17NO2 [ No CAS ]
  • 72
  • [ 536-74-3 ]
  • tungsten 4-hexynyl complex (9b) [ No CAS ]
  • [ 7223-30-5 ]
  • 73
  • [ 7223-30-5 ]
  • 5-benzyl-3-phenylethynyl-1,2,4-triazole [ No CAS ]
  • 74
  • [ 7223-30-5 ]
  • methyl 3-oxo-2-phenyl-3-(phenylpropynoylamino)propinoate [ No CAS ]
  • 75
  • [ 7223-30-5 ]
  • 4-methoxy-5-phenyl-2-phenylethynyl-6H-1,3-oxazin-6-one [ No CAS ]
  • 76
  • [ 7223-30-5 ]
  • ethyl 3-oxo-2-phenyl-3-(phenylpropynoylamino)propinoate [ No CAS ]
  • 77
  • [ 7223-30-5 ]
  • trans-5-phenyl-3-(2,4,6-trimethylphenyl)-Δ2-isoxazoline-4-carboxamide [ No CAS ]
  • 78
  • [ 7223-30-5 ]
  • N-(6-cyanocyclohex-2-enyl)-N-methyl-3-phenylpropiolamide [ No CAS ]
  • 79
  • [ 7223-30-5 ]
  • N-(2,3,3a,4,7,7a-hexahydro-2-methyl-1,3-dioxo-1H-isoindol-4-yl)-N-methyl-3-phenylpropiolamide [ No CAS ]
  • 80
  • [ 7223-30-5 ]
  • N-(2,3,3a,4,7,7a-hexahydro-2,4-dimethyl-1,3-dioxo-1H-isoindol-7-yl)-N-methyl-3-phenylpropiolamide [ No CAS ]
  • 81
  • [ 7223-30-5 ]
  • N-(2,3,3a,4,7,7a-hexahydro-2,5-dimethyl-1,3-dioxo-1H-isoindol-7-yl)-N-methyl-3-phenylpropiolamide [ No CAS ]
  • 82
  • [ 7223-30-5 ]
  • N-(4-ethyl-2,3,3a,4,7,7a-hexahydro-2-methyl-1,3-dioxo-1H-isoindol-7-yl)-N-methyl-3-phenylpropiolamide [ No CAS ]
  • 83
  • [ 7223-30-5 ]
  • N-(2,3,3a,4,7,7a-hexahydro-2,5-dimethyl-1,3-dioxo-1H-isoindol-4-yl)-N-methyl-3-phenylpropiolamide [ No CAS ]
  • 84
  • [ 7223-30-5 ]
  • N-(2,3,3a,4,7,7a-hexahydro-2,4,6-trimethyl-1,3-dioxo-1H-isoindol-7-yl)-N-methyl-3-phenylpropiolamide [ No CAS ]
  • 85
  • [ 7223-30-5 ]
  • dimethyl 3-(N-methyl-3-phenylpropiolamido)-6-ethylcyclohexa-1,4-diene-1,2-dicarboxylate [ No CAS ]
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