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[ CAS No. 194222-05-4 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 194222-05-4
Chemical Structure| 194222-05-4
Structure of 194222-05-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 194222-05-4 ]

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Product Details of [ 194222-05-4 ]

CAS No. :194222-05-4 MDL No. :MFCD16294321
Formula : C12H21NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SEGZJJSZYOEABC-ULKQDVFKSA-N
M.W : 227.30 Pubchem ID :11160507
Synonyms :

Calculated chemistry of [ 194222-05-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.25
TPSA : 49.77 ?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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.53
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 1.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.98 mg/ml ; 0.00872 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.26 mg/ml ; 0.00554 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.8
Solubility : 36.4 mg/ml ; 0.16 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.94

Safety of [ 194222-05-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 194222-05-4 ]

* 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 [ 194222-05-4 ]

[ 194222-05-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 194222-05-4 ]
  • [ 24985-85-1 ]
  • [ 1044761-10-5 ]
YieldReaction ConditionsOperation in experiment
60% With triphenylphosphine; diethylazodicarboxylate; at 0 - 20℃; for 168h; To a cooled (ice-bath) solution of <strong>[24985-85-1]ethyl 5-hydroxyindole-2-carboxylate</strong> (2.227 g, 11 mmol) (1R,3S,5S)-3-hydroxy-8-aza-bicyclo[3.2.1]octane-8-carboxylic acid tert-butyl ester (1 eq, 2.467 g) and triphenylphosphine (1.2 eq, 3.416 g) in tetrahydrofuran (50 ml), was added dropwise a solution of diethyl azodicarboxylate in tetrahydrofuran (10 ml). When the addition was complete, the mixture was slowly allowed to reach room temperature and stirred 1 week at room temperature. The solvent was evaporated under reduced pressure and the residue purified twice by column chromatography on silica gel (49:1 CHCl3/tBuOMe eluant) to afford the product as an off-white solid (2.72 g, 60%). MS (m/z): 414.3 M+.
  • 2
  • [ 7343-33-1 ]
  • [ 194222-05-4 ]
  • [ 1233323-97-1 ]
YieldReaction ConditionsOperation in experiment
With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20℃; for 18h; Example 52Preparation of Compound 71 Step A - Synthesis of Compound 52BCompound 52A (1.08 g, 4.8 mmol) was combined with 3-brorno-[1 ,2,4]triazole (0.70 g, 4.7 mmol), trtphenylphosphine (1.49 g, 5.7 mmol) and diisopropyl azodicarboxylate (1.12 mL, 5.7 mmol) in THF (15 mL). The resulting reaction was allowed to stir at room temperature for 18 hours, then the reaction mixture was concentrated in vacuo to provide Compound 52B, which was used without further purification.
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