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

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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+
3d Animation Molecule Structure of 617-90-3
Chemical Structure| 617-90-3
Chemical Structure| 617-90-3
Structure of 617-90-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 617-90-3 ]

CAS No. :617-90-3 MDL No. :MFCD00003223
Formula : C5H3NO Boiling Point : -
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 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) : -6.19 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:
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.

  • Upstream synthesis route of [ 617-90-3 ]
  • Downstream synthetic route of [ 617-90-3 ]

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

  • 1
  • [ 617-90-3 ]
  • [ 75-65-0 ]
  • [ 98331-10-3 ]
YieldReaction ConditionsOperation in experiment
92% at 50℃; for 4 h; Inert atmosphere; Ionic liquid The nitriles (1 mmol) and tert-butanol (2 mmol) were charged into an oven-dried Schlenk tube under nitrogen. After stirring for 15-20 minutes at r.t., catalytic amounts of the ionic liquid was added, and the reaction mass was stirred at the indicated temperature for the specified time (see Table 1). The progress of the reaction was monitored by TLC and by GC-MS. After completion of reaction, the reaction mass was quenched with distilled water followed by neutralization with dilute NaHCO3 solution. The product was extracted in diethyl ether, dried over anhydrous MgSO4 and the ether layer was evaporated in vacuum to obtain the crude products. The crude products were chromatographed with hexane-ethyl acetate mixture (80:20) to afford pure colorless solids.
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 8, p. 867 - 871
  • 2
  • [ 617-90-3 ]
  • [ 507-19-7 ]
  • [ 98331-10-3 ]
YieldReaction ConditionsOperation in experiment
62% at 0 - 20℃; for 20 h; Inert atmosphere; Ionic liquid [BMIM][PF6] (2.0-2.2 mL), tert-butylbromide or 1-bromoadamantane (1mmol) and NOPF6 (2.0-2.47mmol) were charged into an oven-dried Schlenk tube under nitrogen and the reaction mixture was stirred for 15 minutes at 0-50C, before adding the selected nitrile (1 mmol; 5 mmol in the case of MeCN) under nitrogen. The reaction mixture was stirred at indicated temperature for the specified time. The progress of the reaction was monitored by TLC and GC-MS. After completion of the reaction, the reaction mixture was quenched with distilled water, and neutralized with dilute NaHCO3 solution. The product was extracted with diethyl ether (10 mL; 3-4 times), dried over anhydrous MgSO4, the ether layer was evaporated under vacuum and the crude product was chromatographed with hexane-ethyl acetate mixture (80:20) to afford pure amides. The aqueous phase was carefully removed from the ionic liquid, and the IL was dried under high vacuum overnight. It was recycled and re-used in subsequent reactions (in 3 consecutive cycles). The use of excess [BMIM][PF6] (4-5ml) permits its recovery and reuse in more cycles (typically 5-6 runs).
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 8, p. 867 - 871
  • 3
  • [ 617-90-3 ]
  • [ 25961-46-0 ]
  • [ 1117842-29-1 ]
  • [ 50712-68-0 ]
YieldReaction ConditionsOperation in experiment
7.5% at 190℃; for 0.333333 h; microwave irradiation The crude oxathiazolone compound (2.0 g, 8.8 mmol) and 2-furonitrile (16 g, 170 mmol) were mixed and heated for 20 min at 190° C. in the microwave. Ten batches were combined and Kugelrohr distilled at 100° C./30 mbar to recover excess 2-furonitrile (used again in next microwave reactions). The residue was further distilled at 150° C./20 mbar to remove the nitrile by-product. The residue, 5.5 g was combined with the residue of another ten microwave reactions (4.5 g) and purified by column chromatography. The resulting 4.5 g (85percent pure by HPLC) was recrystallized from MeOH (50 mL) to give pure 3-(4-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-thiadiazole as light brown solid, 3.6 g (7.5percent yield).Chemical Formula: C13H9ClN2OS; MW: 278.7; HPLC-ESMS: tR=6.36 min and m/z 277.0 (M+1); HPLC purity: >95percent (220 nm) 95percent (270 nm).1H-NMR (300 MHz, CDCl3): 8.06, (dd, J=7.8, 1H), 7.62-7.63 (m, 1H), 7.22-7.31 (m, 3H), 6.61-6.63 (m, 1H), 2.66 (s, 3H)
Reference: [1] Patent: US2009/48311, 2009, A1, . Location in patent: Page/Page column 42
  • 4
  • [ 617-90-3 ]
  • [ 139180-30-6 ]
Reference: [1] Patent: US5246932, 1993, A,
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