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[ CAS No. 40757-20-8 ] {[proInfo.proName]}

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Chemical Structure| 40757-20-8
Chemical Structure| 40757-20-8
Structure of 40757-20-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 40757-20-8 ]

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Product Details of [ 40757-20-8 ]

CAS No. :40757-20-8 MDL No. :MFCD00024213
Formula : C9H9NO5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZUZYMTBOKNSYEB-UHFFFAOYSA-N
M.W : 211.17 Pubchem ID :602104
Synonyms :

Calculated chemistry of [ 40757-20-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.04
TPSA : 81.35 ?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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : -0.41
Consensus Log Po/w : 0.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.43 mg/ml ; 0.00676 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.273 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.99
Solubility : 2.17 mg/ml ; 0.0103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 40757-20-8 ]

Signal Word:Warning Class:
Precautionary Statements:P273 UN#:
Hazard Statements:H302-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 40757-20-8 ]

* 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 [ 40757-20-8 ]

[ 40757-20-8 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 67-56-1 ]
  • [ 89-41-8 ]
  • [ 40757-20-8 ]
  • 2
  • [ 89-41-8 ]
  • [ 40757-20-8 ]
  • 3
  • [ 121-98-2 ]
  • [ 40757-20-8 ]
  • 4
  • [ 40757-20-8 ]
  • [ 24812-90-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;Raney nickel; In N,N-dimethyl-formamide; under 2585.81 Torr; for 5.0h; INTERMEDIATE 1; 4-methoxy-acridine-l-carboxyIic acid; STEP 1: Methyl-(3-amino-4-methoxy) benzoate; Methyl (4-methoxy-3-nitro)benzoate (4.2 g, 0.019 mol) (Lancaster) was dissolved in DMF (65 ml) and hydrogenated in the presence of Raney nickel (2.1 g) for 5 h at 50 psi. The reaction mixture was filtered through celite. Water (100 ml) was added to the filtrate to precipitate the product. The precipitated product was extracted in dichloromethane, dried over anhydrous sodium sulphate, and concentrated in vacuo to obtain the product as a buff color solid (3.4 g).IR (KBr): 3297, 2949, 2846, 1710, 1600, 1517, 1440, 1310, 1219, 1198, 1106, 1021, 876, 761 cm"1. H*-NMR (300 MHz, DMSOd6) delta 3.76 (s, 3 H), 3.82 (s, 3 H), 4.99 (brs, 2 H, exchanges with D2O), 6.87 (d, 1 H, J = 8.4 Hz), 7.21 (d, 1 H, J = 8.2 Hz), 7.26 (s, IH).
  • 5
  • [ 89-41-8 ]
  • [ 77-78-1 ]
  • [ 40757-20-8 ]
YieldReaction ConditionsOperation in experiment
100% With sulfuric acid;Reflux; General procedure: To a solution of 6-bromopicolinic acid (50.0 g, 248 mmol) in methanol (350 mL) was added concentrated sulfuric acid (5 mL) dropwise at it After the addition, the mixture was heated to reflux until the reaction was completed, the solvent was distilled off in vacuo and the residue was diluted with water (300 mL). The system was adjusted with saturated sodium bicarbonate aqueous solution to weakly alkaline. The resulting mixture was extracted with EtOAc (200 mL x 2), and the combined organic layers were dried over anhydrous sodium sulfate. The mixture was filtered and the filtrate was concentrated to give the title compound as a white solid (51.5 g, 96%).
  • 7
  • [ 40757-20-8 ]
  • [ 37908-96-6 ]
  • 8
  • [ 40757-20-8 ]
  • [ 37908-98-8 ]
  • 9
  • [ 40757-20-8 ]
  • [ 2840-26-8 ]
  • 10
  • [ 89-41-8 ]
  • [ 616-82-0 ]
  • [ 40757-20-8 ]
YieldReaction ConditionsOperation in experiment
Yield of methyl 4-methoxy-3-nitrobenzoate: 44.3 g (91.3%, based on 4-hydroxy-3-nitrobenzoic acid employed). The total yield of methyl 4-methoxy-3-nitrobenzoate and 4-methoxy-3-nitrobenzoic acid, based on the mixture of 4-hydroxy- and 4-methoxy-3-nitrobenzoic acid employed, is 95.8%. Pure substance content: 100% (GC) Melting point: 107 C.
  • 11
  • [ 14719-83-6 ]
  • 4-chloro-anti-CG [ No CAS ]
  • [ 40757-20-8 ]
YieldReaction ConditionsOperation in experiment
Step j. Methyl 3-nitro-4-chlorobenzoate (COMPOUND XIII) (see above for synthesis of 4-chloro-anti-CG) (1 equivalent) is treated with sodium methoxide (1.1 equivalent) in methanol with heating to produce the methyl 3-nitro-4-methoxybenzoate (COMPOUND XIV) which is purified by column chromatography and/or crystallization.
  • 12
  • potassium cyanide [ No CAS ]
  • [ 40757-20-8 ]
  • [ 101666-68-6 ]
  • [ 127140-69-6 ]
  • C45H72N2O17 [ No CAS ]
  • 13
  • [ 40757-20-8 ]
  • [ 13032-12-7 ]
  • C15H27NO3Si2 [ No CAS ]
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