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[ CAS No. 582-25-2 ] {[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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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 582-25-2
Chemical Structure| 582-25-2
Structure of 582-25-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 582-25-2 ]

CAS No. :582-25-2 MDL No. :MFCD00013061
Formula : C7H5KO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XAEFZNCEHLXOMS-UHFFFAOYSA-M
M.W : 160.21 Pubchem ID :23661960
Synonyms :

Calculated chemistry of [ 582-25-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.46
TPSA : 40.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.89
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 0.05
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 1.24
Consensus Log Po/w : 0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.654 mg/ml ; 0.00408 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 0.742 mg/ml ; 0.00463 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.72
Solubility : 3.02 mg/ml ; 0.0189 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 582-25-2 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338+P310-P332+P313-P362+P364 UN#:N/A
Hazard Statements:H315-H318 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 582-25-2 ]

* 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 [ 582-25-2 ]
  • Downstream synthetic route of [ 582-25-2 ]

[ 582-25-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 118-45-6 ]
  • [ 582-25-2 ]
  • [ 1823-59-2 ]
Reference: [1] Patent: US5153335, 1992, A,
  • 2
  • [ 52278-94-1 ]
  • [ 582-25-2 ]
  • [ 64-19-7 ]
  • [ 2270-59-9 ]
Reference: [1] Helvetica Chimica Acta, 1932, vol. 15, p. 3,5
  • 3
  • [ 582-25-2 ]
  • [ 107-99-3 ]
  • [ 2208-05-1 ]
Reference: [1] Journal of the Chemical Society, 1955, p. 1049,1055
  • 4
  • [ 936701-56-3 ]
  • [ 582-25-2 ]
  • [ 143557-91-9 ]
Reference: [1] Patent: WO2007/93604, 2007, A1, . Location in patent: Page/Page column 15
  • 5
  • [ 582-25-2 ]
  • [ 350797-56-7 ]
YieldReaction ConditionsOperation in experiment
395 g at 90 - 135℃; To the solution of 210g of potassium benzoate in 1700ml of N-methyl pyrrolidine was added 3.36g of l -(3-chloropropyl)-5-(2-nitropropyl)indoline-7-carbonitrile at 90-135°C. Stirred the reaction mass under heating, cooled to room temperature and added D.M water followed by extraction of compound in toluene. Combined the organic layer and concentrated under reduced pressure to get 395g of desired indoline compound. 1HNMR (CDC1.3): δ 8.04 (2H, dd), 7.55(1H, t), 7.45(211. t), 6.93(1H, s), 6.88(1H, s), 4.64- 4.69(1H, m), 4.47(2H, t), 3.76(2H, t), 3.61(2H, t), 3.08-3.14(1H, m), 2.96(2H, t), 2.82- 2.87(1H, m), 2.12-2.19(2H, m), 1 .54(311. d). m z(M+l): 394.55
Reference: [1] Patent: WO2014/167507, 2014, A1, . Location in patent: Page/Page column 26; 27
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