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[ CAS No. 74587-12-5 ] {[proInfo.proName]}

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Chemical Structure| 74587-12-5
Chemical Structure| 74587-12-5
Structure of 74587-12-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 74587-12-5 ]

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Product Details of [ 74587-12-5 ]

CAS No. :74587-12-5 MDL No. :MFCD06656566
Formula : C7H8INO Boiling Point : No data available
Linear Structure Formula :- InChI Key :UHPNLGCUIGEZRB-UHFFFAOYSA-N
M.W : 249.05 Pubchem ID :22054596
Synonyms :

Calculated chemistry of [ 74587-12-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.06
TPSA : 35.25 ?2

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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.89
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.29 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.5 mg/ml ; 0.006 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.188 mg/ml ; 0.000757 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 74587-12-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 74587-12-5 ]

* 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 [ 74587-12-5 ]

[ 74587-12-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 846023-24-3 ]
  • [ 74587-12-5 ]
  • [ 122-51-0 ]
  • [ 846023-38-9 ]
YieldReaction ConditionsOperation in experiment
85% In isopropyl alcohol;Heating / reflux; EXAMPLE 20 2-Cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[(3-iodo-4-methoxyphenyl)amino]prop-2-enamide To a suspension of <strong>[846023-24-3]2-cyano-N-(2,4-dichloro-5-methoxyphenyl)acetamide</strong> (5.00 g, 19.30 mol) in 400 mL of iso-propanol, under N2, was added 3-iodo-p-anisidine (5.80 g, 23.16 mmol). This mixture was heated to reflux to give a clear yellow solution. To this solution, triethylorthoformate (8.60 mL, 52.11 mmol) was added dropwise and the reaction mixture was heated at reflux overnight. An additional 10 mL of triethylorthoformate was added and the mixture was heated at reflux overnight. The mixture was allowed to cool to room temperature and the white solid was collected by filtration, washed with isopropanol, and dried overnight at ~40 C. under reduced pressure. Purification by suspension in hot ethyl acetate followed by addition of cold hexanes gave 8.50 g (85%) of 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[(3-iodo-4-methoxyphenyl)amino]prop-2-enamide as a yellow solid, mp 289-290 C.; MS (ES) m/z 516.7 (M-H)- Analysis for C18H14Cl2IN3O3; Calcd: C, 41.73; H, 2.72; N, 8.11. Found: C, 40.66; H, 2.94; N, 7.90.
85% In isopropyl alcohol;Heating / reflux; Reference Example 2; 2-Cyano-N-(2,4-dichloro-5-methoxyphenyl )-3-r(3-iodo-4-methoxyphenv?amino1- prop-2-enamide; To a suspension of <strong>[846023-24-3]2-cyano-N-(2,4-dichloro-5-methoxyphenyl)acetamide</strong> (5.00 g, 19.30 mol) in 400 ml_ of /so-propanol, under N2, is added 3-iodo-p-anisidine (5.80 g, 23.16 mmol). This mixture is heated to reflux to give a clear yellow solution. To this solution, triethylorthoformate (8.60 ml_, 52.11 mmol) is added dropwise and the reaction mixture is heated at reflux overnight. An additional 10 ml_ of triethylorthoformate is added and the mixture is heated at reflux overnight. The mixture is allowed to cool to room temperature and the white solid is collected by filtration, washing with /so-propanol, and dried overnight at -4O0C under reduced pressure. Purification by suspension in hot ethyl acetate followed by addition of cold hexanes gives 8.50 g (85%) of 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[(3-iodo- 4-methoxyphenyl)amino]prop-2-enamide as a yellow solid, mp 289-290 0C; MS (ES) m/z 516.7 (M-H)-. Analysis for C18H14CI2IN3O3:Calcd: C, 41.73; H, 2.72; N, 8.11. Found: C, 40.88; H, 2.64; N, 7.90.
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