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[ CAS No. 5773-58-0 ] {[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 5773-58-0
Chemical Structure| 5773-58-0
Chemical Structure| 5773-58-0
Structure of 5773-58-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5773-58-0 ]

CAS No. :5773-58-0 MDL No. :MFCD07787596
Formula : C6H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :KTWRIXHINMYODR-UHFFFAOYSA-N
M.W : 113.16 Pubchem ID :12284277
Synonyms :

Calculated chemistry of [ 5773-58-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.76
TPSA : 29.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : -0.18
Log Po/w (WLOGP) : -0.2
Log Po/w (MLOGP) : 0.07
Log Po/w (SILICOS-IT) : 1.26
Consensus Log Po/w : 0.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.43
Solubility : 42.2 mg/ml ; 0.373 mol/l
Class : Very soluble
Log S (Ali) : 0.02
Solubility : 120.0 mg/ml ; 1.06 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.31
Solubility : 5.58 mg/ml ; 0.0493 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 5773-58-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501 UN#:1760
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5773-58-0 ]

* 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 [ 5773-58-0 ]
  • Downstream synthetic route of [ 5773-58-0 ]

[ 5773-58-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 34737-89-8 ]
  • [ 5773-58-0 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1995, vol. 36, # 11, p. 1019 - 1027
[2] Patent: WO2004/41777, 2004, A2, . Location in patent: Page 74
[3] Patent: US2007/191364, 2007, A1, . Location in patent: Page/Page column 25
[4] Patent: WO2005/4866, 2005, A1, . Location in patent: Page/Page column 928-929
  • 2
  • [ 181269-69-2 ]
  • [ 5773-58-0 ]
YieldReaction ConditionsOperation in experiment
75%
Stage #1: With trifluoroacetic acid In dichloromethane at 20℃; for 1 h;
Stage #2: With water In dichloromethane; water
To the solution of A0052-6 (300 mg, 1.41 mmol) in 3 ml dichloromethane was added 0.6 mL trifluoroacetic acid and the mixture was kept stirring for 1 hour at room temperature. Then the mixture was added 30 mL of NaOH (20percent, aq) and extracted with dichloromethane . The combined organic layer was washed with brine, dried over anhydrous sodium sulfate and concentrated to obtain 122 mg of the crude product as yellow oil. The crude product was used for the next step without any further purification (yield: 75percent) . The structure was confirmed by 1H NMR.
Reference: [1] Patent: WO2010/51374, 2010, A1, . Location in patent: Page/Page column 118; 119
  • 3
  • [ 91016-40-9 ]
  • [ 5773-58-0 ]
Reference: [1] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1958, p. 584,586; engl. Ausg. S. 565, 567
  • 4
  • [ 5773-58-0 ]
  • [ 24424-99-5 ]
  • [ 181269-69-2 ]
Reference: [1] Patent: WO2004/41777, 2004, A2, . Location in patent: Page 74
[2] Patent: US2007/191364, 2007, A1, . Location in patent: Page/Page column 25
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