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[ CAS No. 4845-50-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4845-50-5
Chemical Structure| 4845-50-5
Structure of 4845-50-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4845-50-5 ]

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Product Details of [ 4845-50-5 ]

CAS No. :4845-50-5 MDL No. :MFCD00006572
Formula : C4H8O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YLVACWCCJCZITJ-UHFFFAOYSA-N
M.W : 120.10 Pubchem ID :96170
Synonyms :

Calculated chemistry of [ 4845-50-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 23.72
TPSA : 58.92 ?2

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) : -7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.93
Log Po/w (XLOGP3) : -1.34
Log Po/w (WLOGP) : -1.33
Log Po/w (MLOGP) : -1.49
Log Po/w (SILICOS-IT) : -0.35
Consensus Log Po/w : -0.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.26
Solubility : 218.0 mg/ml ; 1.82 mol/l
Class : Highly soluble
Log S (Ali) : 0.6
Solubility : 480.0 mg/ml ; 4.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.19
Solubility : 1860.0 mg/ml ; 15.5 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.19

Safety of [ 4845-50-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4845-50-5 ]

* 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 [ 4845-50-5 ]

[ 4845-50-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 4845-50-5 ]
  • [ 452-58-4 ]
  • [ 322-46-3 ]
  • 2
  • [ 4845-50-5 ]
  • [ 16429-44-0 ]
  • 7-bromo-5-chloroquinoxaline [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% In ethanol; at 20℃; for 28.0h; 5-Bromo-3-chloro-1 ,2-diaminobenzene (4.6 g; 20 mmol; 1 eq.) is dissolved in EtOH (200 mL) and 2,3-dixydroxy-1 ,4-dioxane (2.5 g, 20 mmol; 1 eq.) is added. The mixture is stirred for 4 h at room temperature and a second portion of 2,3-dihydroxy-1 ,4-dioxane (1.3 g; 10 mmol; 0.5 eq.) is added. After stirring for 24 h at room temperature, the reaction mixture is concentrated and the residue is purified by FCC (EtOAc gradient in hexane) to provide 7- bromo-5-chloroquinoxaline as a beige solid (4.7 g; yield: 92%; UPLC purity: 98%).
92% In ethanol; at 20℃; for 28.0h; 5-bromo-3-chloro-1 ,2-diaminobenzene (4.6 g; 20 mmol; 1 .0 eq.) was dissolved in EtOH (200 ml_) and then 2,3-dihydroxy-1 ,4-dioxane (2.5 g, 20 mmol; 1 .0 eq.) was added. The mixture was stirred for 4 h at RT and a second portion of 2,3-dihydroxy-1 ,4-dioxane (1 .3 g; 10 mmol; 0.5 eq.) was added. After stirring for 24 h at rt, RM was concentrated in a rotary evaporator and the residue was purified by FCC to provide 7-bromo-5- chloroquinoxaline (Intermediate 3) as a beige solid (4.7 g; yield 92 %; 98 % by UPLC).
  • 3
  • [ 4845-50-5 ]
  • [ 36692-49-6 ]
  • [ 23088-23-5 ]
YieldReaction ConditionsOperation in experiment
96.7% In N,N-dimethyl-formamide; at 90.0℃; for 8.0h; Take a 100ml single-mouth bottle,Add 3,4-diaminobenzoic acid methyl ester (2) 3.32 g (0.02 mol),And added 30 ml of N,N-dimethylformamide, and dissolved by stirring.Then, [1,4]dioxane-2,3-diol (a) 3.6 g (0.03 mol) was added.Stir at 90 C for 8 hours.Then extracted, washed,Drying to give methyl quinoxaline-6-carboxylate (3)3.64 g, yield 96.7%.
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