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[ CAS No. 13214-64-7 ] {[proInfo.proName]}

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Chemical Structure| 13214-64-7
Chemical Structure| 13214-64-7
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Product Details of [ 13214-64-7 ]

CAS No. :13214-64-7 MDL No. :MFCD00181815
Formula : C10H11NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :SIEIOUWSTGWJGE-UHFFFAOYSA-N
M.W : 209.20 Pubchem ID :128847
Synonyms :

Calculated chemistry of [ 13214-64-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.51
TPSA : 75.63 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) : -7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : -0.24
Log Po/w (WLOGP) : 0.51
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : 0.71
Consensus Log Po/w : 0.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.95
Solubility : 23.4 mg/ml ; 0.112 mol/l
Class : Very soluble
Log S (Ali) : -0.89
Solubility : 26.9 mg/ml ; 0.129 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.31
Solubility : 1.02 mg/ml ; 0.00489 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 13214-64-7 ]

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 [ 13214-64-7 ]

* 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 [ 13214-64-7 ]
  • Downstream synthetic route of [ 13214-64-7 ]

[ 13214-64-7 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 100-07-2 ]
  • [ 56-40-6 ]
  • [ 13214-64-7 ]
Reference: [1] Tetrahedron, 1984, vol. 40, # 2, p. 327 - 337
[2] Journal of Chemical Sciences, 2011, vol. 123, # 3, p. 335 - 341
[3] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 3, p. 1904 - 1924
[4] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1980, vol. 16, # 7, p. 701 - 703[5] Khimiya Geterotsiklicheskikh Soedinenii, 1980, # 7, p. 909 - 911
[6] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2008, vol. 47, # 6, p. 932 - 937
[7] Arzneimittel Forschung, 1954, vol. 4, p. 575,578
[8] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1980, vol. 16, # 7, p. 701 - 703[9] Khimiya Geterotsiklicheskikh Soedinenii, 1980, # 7, p. 909 - 911
[10] Journal of the American Chemical Society, 1980, vol. 102, # 22, p. 6828 - 6837
[11] Chemical & Pharmaceutical Bulletin, 1984, vol. 32, # 8, p. 3100 - 3104
[12] Journal of Medicinal Chemistry, 1989, vol. 32, # 5, p. 1033 - 1038
[13] Farmaco, 1998, vol. 53, # 6, p. 439 - 442
[14] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 1, p. 37 - 41
[15] Patent: US2004/29884, 2004, A1, . Location in patent: Page/Page column 2
[16] Heterocycles, 2011, vol. 83, # 1, p. 153 - 161
[17] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 15, p. 4642 - 4647
[18] Biopharmaceutics and Drug Disposition, 2011, vol. 32, # 6, p. 343 - 354
[19] Synthetic Communications, 2013, vol. 43, # 11, p. 1538 - 1542
[20] Tetrahedron, 2013, vol. 69, # 34, p. 7019 - 7025
[21] Tetrahedron Letters, 2015, vol. 56, # 6, p. 851 - 855
[22] Medicinal Chemistry Research, 2016, vol. 25, # 6, p. 1239 - 1249
[23] Journal of the Chinese Chemical Society, 2016, vol. 63, # 11, p. 909 - 916
[24] Archiv der Pharmazie, 2017, vol. 350, # 8,
[25] Journal of Enzyme Inhibition and Medicinal Chemistry, 2018, vol. 33, # 1, p. 629 - 638
  • 2
  • [ 51220-57-6 ]
  • [ 13214-64-7 ]
YieldReaction ConditionsOperation in experiment
1.22 g With water; sodium hydroxide In methanol for 3 h; Reflux When R1 is methoxyphenyl, the synthesis of compound g is carried out.In this case, compound g is compound 5.2.00 g of 4-methoxybenzoic acid a was added to a 200 ml round bottom flask,Add 60 mL of DCM, followed by13.80 mmol EDCI, 13.80 mmol HOBt, 15.77 mmol b, 45.99 mmol Et3N,Stirred overnight at room temperature; then washed with water, saturated ammonium chloride solution, saturated brine,Dried over anhydrous sodium sulfate, column chromatography, eluent: petroleum ether:Ethyl acetate = 5: 1 to 2: 1, c. 1.80 g, yield: 62.7percentAnd then will be generated directly c all feeding,Was added to 45 mL of MeOH and 45 mL of an aqueous solution of 15.19 mmol of sodium hydroxide was added,Heated to reflux 3h, cooled to room temperature, steamed to remove the solvent, add a small amount of water, transferred to the beaker,With concentrated hydrochloric acid solution to adjust the pH = 1-2, and then EA extraction, saturated salt water, anhydrous sodium sulfate drying, suction filtrate filtrate, steaming to remove the solvent, that white solid d 1.22g, yield: 76.5percent.
Reference: [1] Organic Letters, 2016, vol. 18, # 4, p. 696 - 699
[2] Patent: CN107216282, 2017, A, . Location in patent: Paragraph 0060; 0061; 0062; 0063; 0064
  • 3
  • [ 100-07-2 ]
  • [ 13214-64-7 ]
Reference: [1] Synthesis, 2002, # 6, p. 733 - 738
[2] Organic Letters, 2016, vol. 18, # 4, p. 696 - 699
  • 4
  • [ 56-40-6 ]
  • [ 155164-68-4 ]
  • [ 13214-64-7 ]
Reference: [1] Synthesis, 2002, # 6, p. 733 - 738
  • 5
  • [ 100-09-4 ]
  • [ 13214-64-7 ]
Reference: [1] Journal of the Chinese Chemical Society, 2016, vol. 63, # 11, p. 909 - 916
[2] Patent: CN107216282, 2017, A,
  • 6
  • [ 75152-19-1 ]
  • [ 13214-64-7 ]
Reference: [1] Journal of the American Chemical Society, 1980, vol. 102, # 22, p. 6828 - 6837
  • 7
  • [ 30364-57-9 ]
  • [ 56-40-6 ]
  • [ 6066-82-6 ]
  • [ 13214-64-7 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 15, p. 3583 - 3586
  • 8
  • [ 186581-53-3 ]
  • [ 2482-25-9 ]
  • [ 13214-64-7 ]
Reference: [1] Arzneimittel Forschung, 1954, vol. 4, p. 575,578
  • 9
  • [ 36701-37-8 ]
  • [ 100-07-2 ]
  • [ 13214-64-7 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1859, vol. 109, p. 29
  • 10
  • [ 7464-46-2 ]
  • [ 56-40-6 ]
  • [ 100-02-7 ]
  • [ 13214-64-7 ]
Reference: [1] Canadian Journal of Chemistry, 1998, vol. 76, # 6, p. 729 - 737
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