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[ CAS No. 23945-44-0 ] {[proInfo.proName]}

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Chemical Structure| 23945-44-0
Chemical Structure| 23945-44-0
Structure of 23945-44-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 23945-44-0 ]

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Product Details of [ 23945-44-0 ]

CAS No. :23945-44-0 MDL No. :MFCD00075737
Formula : C5H4N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZXYAAVBXHKCJJB-UHFFFAOYSA-N
M.W : 156.10 Pubchem ID :90301
Synonyms :
Uracil 5-carboxylic acid;Isoorotic acid;5-Carboxyuracil
Chemical Name :2,4-Dihydroxypyrimidine-5-carboxylic acid

Calculated chemistry of [ 23945-44-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 33.04
TPSA : 103.54 ?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) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.3
Log Po/w (XLOGP3) : 0.24
Log Po/w (WLOGP) : -0.41
Log Po/w (MLOGP) : -1.14
Log Po/w (SILICOS-IT) : -0.6
Consensus Log Po/w : -0.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.3
Solubility : 7.88 mg/ml ; 0.0505 mol/l
Class : Very soluble
Log S (Ali) : -1.97
Solubility : 1.66 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.14
Solubility : 214.0 mg/ml ; 1.37 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 23945-44-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 23945-44-0 ]

* 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.

  • Downstream synthetic route of [ 23945-44-0 ]

[ 23945-44-0 ] Synthesis Path-Downstream   1~11

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YieldReaction ConditionsOperation in experiment
65% With N,N-diethylaniline; trichlorophosphate; In N,N-dimethyl-formamide; at 90℃; for 2.66667h;Under cold conditions; To 10.0 g (64.06 mmol) of uracil-5-carboxylic acid (Aldrich Chemical Company) partially dissolved in 20 mL of DMF are added, under cold conditions, 59.7 mL (0.64 mol) of phosphorus oxychloride and 10.3 mL (64.7 mmol) of N,N-diethylaniline, and the mixture is then heated at 90° C. for 2 hours 40 minutes.After cooling to room temperature and evaporating off half the excess POCl3, the medium is poured onto ice and then extracted with ether.The ether phases are combined, dried over sodium sulfate, filtered and concentrated under vacuum. 8.1 g (41.97 mmol) of 2,4-dichloro-5-pyrimidinecarboxylic acid are obtained in a yield of 65percent.
With N,N-dimethyl-aniline; trichlorophosphate; at 110℃; for 4h;Cooling with ice; To a 25 ml three-necked flask was added uracil-5-carboxylic acid (1 g, 6.4 mmol)N, N-dimethylaniline (1.09 g, 9. 0 mmol) was added dropwise to a solution of phosphorus oxychloride (9.83 g, 64. lmmol) under ice-cooling.After the dropwise addition, the ice bath was heated to 110 ° C for 4 hours. After the reaction solution was cooled, it was slowly added to the ice water for quenching.The aqueous phase was extracted with ethyl acetate and the organic phase was washed twice with water, once with saturated brine, dried over anhydrous sodium sulfate and concentrated to give 960 mg of crude oil as an oil, 2,4-dichloro-5-pyrimidinecarboxylic acid Purification is used directly for the next step
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