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[ CAS No. 10350-10-4 ] {[proInfo.proName]}

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Chemical Structure| 10350-10-4
Chemical Structure| 10350-10-4
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Product Details of [ 10350-10-4 ]

CAS No. :10350-10-4 MDL No. :MFCD00205625
Formula : C9H11NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :CMCZAWPDHHYFPU-UHFFFAOYSA-N
M.W : 197.19 Pubchem ID :54676534
Synonyms :

Calculated chemistry of [ 10350-10-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.14
TPSA : 79.39 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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : 0.29
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.76
Solubility : 3.42 mg/ml ; 0.0173 mol/l
Class : Very soluble
Log S (Ali) : -2.17
Solubility : 1.32 mg/ml ; 0.00671 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.23
Solubility : 1.16 mg/ml ; 0.00589 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 10350-10-4 ]

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 [ 10350-10-4 ]

* 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.

  • Upstream synthesis route of [ 10350-10-4 ]
  • Downstream synthetic route of [ 10350-10-4 ]

[ 10350-10-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 10350-10-4 ]
  • [ 3222-47-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1946, vol. 65, p. 10,13
  • 2
  • [ 10350-10-4 ]
  • [ 21684-59-3 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1946, vol. 65, p. 10,13
  • 3
  • [ 10350-10-4 ]
  • [ 56022-07-2 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1946, vol. 65, p. 10,13
  • 4
  • [ 626-34-6 ]
  • [ 105-53-3 ]
  • [ 10350-10-4 ]
YieldReaction ConditionsOperation in experiment
81.85% With sodium ethanolate In ethanol at 80 - 90℃; for 24 h; Ethyl 3-aminocrotonate (100 g, 0.7752 mol) was added to the reactor,(124 g, 0.7752 mol) of sodium ethoxide (65 g, 0.9559 mol) and absolute ethanol (240 g)Then the system slowly heated to 80 ~ 90 ,The system was in the reflux state,The reaction was stirred at the same temperature for 24 hours.The system was cooled to 50 ~ 60 ,100 g of ethanol was concentrated under reduced pressure,The concentrated solution was slowly added to 1000 ml of water,Adding 10g of basic activated carbon,After 1 hour, filter.The filtrate was cooled down to a temperature below 0 ° C,Adjust the system with ammonium chloride pH = 2 ~ 3,A large number of solid precipitation filter,filter,The solid is then dried at a temperature of 50 to 60 ° C,White needle-like crystals is 2,4-dihydroxy-6-methyl-nicotinic acid ethyl ester,W = 125 g (Yield = 81.85percent, HPLC = 99.5percent),
Reference: [1] Patent: CN106279011, 2017, A, . Location in patent: Paragraph 0021; 0022
[2] Chemische Berichte, 1898, vol. 31, p. 766,769[3] Chemische Berichte, 1898, vol. 31, p. 765
  • 5
  • [ 7647-01-0 ]
  • [ 10350-10-4 ]
  • [ 3749-51-7 ]
Reference: [1] Chemische Berichte, 1898, vol. 31, p. 766,769[2] Chemische Berichte, 1898, vol. 31, p. 765
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