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[ CAS No. 101084-81-5 ] {[proInfo.proName]}

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Chemical Structure| 101084-81-5
Chemical Structure| 101084-81-5
Structure of 101084-81-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 101084-81-5 ]

CAS No. :101084-81-5 MDL No. :MFCD00757433
Formula : C7H6BNO6 Boiling Point : -
Linear Structure Formula :- InChI Key :WNIFCLWDGNHGMX-UHFFFAOYSA-N
M.W : 210.94 Pubchem ID :2773315
Synonyms :

Calculated chemistry of [ 101084-81-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 52.05
TPSA : 123.58 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) : -7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.18
Log Po/w (WLOGP) : -1.03
Log Po/w (MLOGP) : -1.11
Log Po/w (SILICOS-IT) : -3.4
Consensus Log Po/w : -1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.36
Solubility : 9.22 mg/ml ; 0.0437 mol/l
Class : Very soluble
Log S (Ali) : -2.33
Solubility : 0.979 mg/ml ; 0.00464 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.05
Solubility : 188.0 mg/ml ; 0.891 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 101084-81-5 ]

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

Application In Synthesis of [ 101084-81-5 ]

* 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 [ 101084-81-5 ]
  • Downstream synthetic route of [ 101084-81-5 ]

[ 101084-81-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 101084-81-5 ]
  • [ 34662-36-7 ]
Reference: [1] Organic Letters, 2010, vol. 12, # 6, p. 1192 - 1195
  • 2
  • [ 25487-66-5 ]
  • [ 101084-81-5 ]
YieldReaction ConditionsOperation in experiment
63% for 0.5 h; Cooling with ice The 7.5g between 5-carboxyphenylboronic acid(45.2mmol) by adding 25 ml of concentrated sulfuric acid, under rapid stirring state by adding 25 ml fuming nitric acid, ice water bath cooling. Stirring the reaction 15 min evacuation de-ice water bath, to continue reaction 15 min. In ice water into the reaction liquid, precipitate, filtering, washing 5 times, re-crystallization with water, to obtain white solid 3-nitro-5-carboxyl phenylo boric acid 6.01g, yield 63.0percent ; the 1.50g3-carboxy-5-nitro-phenylboronic acid (7.1mmol), 20 ml methanol, 10percent Pd/C0 . 2g by adding 50 ml in three-necked bottle, catalytic hydrogenolysis 6h. Filtered to remove palladium-carbon, the filtrate is evaporated to dryness, to obtain white powder solid 3-amino-5-carboxyl phenylo boric acid 1.25g, yield 97.1percent.
Reference: [1] Patent: CN103497211, 2016, B, . Location in patent: Paragraph 0190
[2] Organic Preparations and Procedures International, 1991, vol. 23, # 6, p. 729 - 734
[3] Journal of the American Chemical Society, 1959, vol. 81, p. 3017
[4] Arkiv foer Kemi, 1957, vol. 10, p. 497,503
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