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[ CAS No. 10543-12-1 ] {[proInfo.proName]}

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Chemical Structure| 10543-12-1
Chemical Structure| 10543-12-1
Structure of 10543-12-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 10543-12-1 ]

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Product Details of [ 10543-12-1 ]

CAS No. :10543-12-1 MDL No. :MFCD00016515
Formula : C10H10O5 Boiling Point : -
Linear Structure Formula :- InChI Key :WTPDKEAYVAXNRO-UHFFFAOYSA-N
M.W : 210.18 Pubchem ID :66346
Synonyms :

Calculated chemistry of [ 10543-12-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.39
TPSA : 72.83 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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 1.16
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.87 mg/ml ; 0.0089 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.63 mg/ml ; 0.003 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.98
Solubility : 2.19 mg/ml ; 0.0104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 10543-12-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 10543-12-1 ]

* 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 [ 10543-12-1 ]

[ 10543-12-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 7210-76-6 ]
  • [ 10543-12-1 ]
  • N-(5-ethoxycarbonyl-4-methylthiazol-2-yl)-4-acetoxy-3-methoxybenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% 0.25g (1.2mmol) 4-acetoxy-3-methoxybenzoic acid, 0.16g (1.2mmol) 1-hydroxybenzotriazole, 0.23g (1.2mmol) 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride was dissolved in 10mL N,N-dimethylformamide and stirred for 30 min, Add 0.19g (1mmol) 2-amino-4-methylthiazole-5-carboxylic acid ethyl ester, reaction at 115C for 10h (TLC monitoring), The reaction solution was cooled to room temperature, Pour into ice water, separate out solids, filter with suction, Use saturated sodium bicarbonate solution, Wash with dilute hydrochloric acid and water, Dry to obtain off-white powder N-(5-ethoxycarbonyl-4-methylthiazol-2-yl)-4-acetoxy-3-methoxybenzamide, The yield is 74.0%, m.p. 195~197C.
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