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[ CAS No. 99349-68-5 ] {[proInfo.proName]}

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Chemical Structure| 99349-68-5
Chemical Structure| 99349-68-5
Structure of 99349-68-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 99349-68-5 ]

CAS No. :99349-68-5 MDL No. :MFCD09025755
Formula : C9H10BNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ULVXDHIJOKEBMW-UHFFFAOYSA-N
M.W : 190.99 Pubchem ID :10321331
Synonyms :

Calculated chemistry of [ 99349-68-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 54.91
TPSA : 69.56 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) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.59
Log Po/w (WLOGP) : -0.7
Log Po/w (MLOGP) : 0.03
Log Po/w (SILICOS-IT) : -0.85
Consensus Log Po/w : -0.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.45
Solubility : 6.79 mg/ml ; 0.0356 mol/l
Class : Very soluble
Log S (Ali) : -1.62
Solubility : 4.54 mg/ml ; 0.0238 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.74
Solubility : 3.5 mg/ml ; 0.0183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 99349-68-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 99349-68-5 ]

* 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 [ 99349-68-5 ]
  • Downstream synthetic route of [ 99349-68-5 ]

[ 99349-68-5 ] Synthesis Path-Upstream   1~4

  • 1
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  • [ 814-68-6 ]
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YieldReaction ConditionsOperation in experiment
40.1% With sodium carbonate In tetrahydrofuran; water at 0 - 20℃; for 2 h; 3 -Amino benzene succinic acid (0.566 g, 3.65 mmol), Na2C03 (0.67 g, 80.3 mmol) was weighed into 20 ml of a 1:1 ratio of tetrahydrofuran and water, and the mixture was cooled to 0 ° C. Under the stirring, acryloyl chloride (960 mg, 8.06 mmol) was slowly added dropwise. After the completion of the dropwise addition, the mixture was naturally warmed to room temperature for 2 hours. After completion of the reaction, the reaction was terminated by adding 10 mL of water, and the reaction solution was treated with ethyl acetate (20 mL*3). ) extraction, washing once again with saturated NaCl (10 mL), and finally the ester layer was dried over anhydrous Na 2 SO 4 .After concentrating the organic layer, it was purified by column chromatography to give pale yellow solid (0.32 g, 40.1percent).
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 11, p. 4636 - 4656
[2] Soft Matter, 2014, vol. 10, # 6, p. 911 - 920
[3] Journal of the American Chemical Society, 2011, vol. 133, # 49, p. 19832 - 19838
[4] Patent: CN104945411, 2018, B, . Location in patent: Paragraph 0077; 0078; 0079
[5] New Journal of Chemistry, 2012, vol. 36, # 2, p. 438 - 451
[6] Chemical Communications, 2013, vol. 49, # 82, p. 9473 - 9475
[7] Analytical Chemistry, 2004, vol. 76, # 19, p. 5748 - 5755
[8] Chemical Communications, 2008, # 21, p. 2477 - 2479
[9] Chemical Communications, 2009, # 16, p. 2106 - 2108
[10] Angewandte Chemie - International Edition, 2016, vol. 55, # 28, p. 8049 - 8053[11] Angew. Chem., 2016, vol. 128, p. 8181 - 8185,5
  • 2
  • [ 30418-59-8 ]
  • [ 79-10-7 ]
  • [ 99349-68-5 ]
Reference: [1] Pharmaceutical Research, 1997, vol. 14, # 3, p. 289 - 293
[2] Patent: CN104586752, 2017, B, . Location in patent: Paragraph 0043; 0062
  • 3
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Reference: [1] Chemical Communications (Cambridge, United Kingdom), 2018, vol. 54, # 90, p. 12754 - 12757
  • 4
  • [ 814-68-6 ]
  • [ 99349-68-5 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 59, p. 14883 - 14888
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