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[ CAS No. 617-90-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 617-90-3
Chemical Structure| 617-90-3
Structure of 617-90-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 617-90-3 ]

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Product Details of [ 617-90-3 ]

CAS No. :617-90-3 MDL No. :MFCD00003223
Formula : C5H3NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :YXDXXGXWFJCXEB-UHFFFAOYSA-N
M.W : 93.08 Pubchem ID :69245
Synonyms :

Calculated chemistry of [ 617-90-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 23.42
TPSA : 36.93 ?2

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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : -0.56
Log Po/w (SILICOS-IT) : 1.3
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.55
Solubility : 2.62 mg/ml ; 0.0282 mol/l
Class : Very soluble
Log S (Ali) : -1.32
Solubility : 4.43 mg/ml ; 0.0475 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.6
Solubility : 2.31 mg/ml ; 0.0248 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 617-90-3 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P243-P261-P240-P241-P242-P280-P264-P270-P271-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P363-P370+P378-P403+P235-P501 UN#:1993
Hazard Statements:H226-H318-H302+H312+H332 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 617-90-3 ]

* 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 [ 617-90-3 ]

[ 617-90-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2346-00-1 ]
  • [ 617-90-3 ]
  • (Z)-2-(4,5-dihydro-1,3-thiazol-2-yl)-1-(2-furyl)-1-ethen-1-amine [ No CAS ]
  • 2
  • [ 617-90-3 ]
  • [ 138564-58-6 ]
  • [ 1221434-65-6 ]
YieldReaction ConditionsOperation in experiment
With potassium tert-butylate; In 1,4-dioxane; at 130℃; for 0.166667h; Solid potassium-tert-butoxide (325 mg, 2.9 mmol) was added to a dioxane solution (7 mL) of <strong>[138564-58-6]2-amino-5-methyl-thiophene-3-carbonitrile</strong> (2.0 g, 14.5 mmol) and 2-furonitrile (1.3 g, 14.5 mmol). The resulting mixture was heated at 130 0C for 10 minutes. The dark slurry was cooled to room temperature, diluted with THF, and dry packed onto silica gel. The material was the purified via column chromatography to give 1.6 g of the title compound.
  • 3
  • [ 617-90-3 ]
  • [ 123843-65-2 ]
  • [ 1178300-64-5 ]
YieldReaction ConditionsOperation in experiment
75% With Pd(2+)*2C5F9O2(1-); trifluoroacetic acid; 6-methyl-2,2'-bipyridine; In tetrahydrofuran; water; at 130℃; for 1h;Microwave irradiation; General procedure: A 2 mL microwave vialwas charged with 6-methyl-2,2'-bipyridine (16.3 mg, 0.096 mmol), Pd(O2CCF3)2(26.6 mg, 0.08 mmol) and 500 muL THF. After stirring at room temperature for 5minutes, <strong>[123843-65-2]2,6-difluoro-4-methoxybenzoic acid</strong> (188.1 mg, 1 mmol), nitrile (5mmol), water (50 muL) and TFA (77 muL, 1 mmol) were added and the mixture heated inthe microwave for 1 hour at 130 C. Themixture was diluted with DCM (15 mL) and 0.1 M NaOH (15 mL), the phases wereseparated and extracted with DCM (2 ×15 mL), dried with Na2SO4, filtered and concentratedunder reduced pressure. Purification by flash chromatography afforded ketones 3p,3x or 3ac in the yields statedin Table 3.
  • 4
  • [ 617-90-3 ]
  • [ 157869-15-3 ]
  • 2-(furan-2-yl)quinazoline [ No CAS ]
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