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[ CAS No. 849677-21-0 ] {[proInfo.proName]}

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Chemical Structure| 849677-21-0
Chemical Structure| 849677-21-0
Structure of 849677-21-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 849677-21-0 ]

CAS No. :849677-21-0 MDL No. :MFCD11858595
Formula : C14H15BO5 Boiling Point : -
Linear Structure Formula :- InChI Key :BFZHKYHKEHKTDP-UHFFFAOYSA-N
M.W : 274.08 Pubchem ID :46739761
Synonyms :

Calculated chemistry of [ 849677-21-0 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.66
TPSA : 61.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.202 mg/ml ; 0.000738 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.167 mg/ml ; 0.000609 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.07
Solubility : 0.0236 mg/ml ; 0.0000861 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.08

Safety of [ 849677-21-0 ]

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 [ 849677-21-0 ]

* 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 [ 849677-21-0 ]

[ 849677-21-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 86-90-8 ]
  • [ 73183-34-3 ]
  • [ 849677-21-0 ]
YieldReaction ConditionsOperation in experiment
92% With potassium acetate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In dimethyl sulfoxide; at 80℃; for 10h; Under the atmosphere of argon gas, Compound 2 (5 g, 22 mmol), bis(pinacorate diborane (5.1 g, 20mmol), [1,1-bis(diphenylphosphine) ferrocene] dichloropalladium (II)/metylene chloride complex (0.49 g, 0.6 mmo;) and potassium acetate (5.9 g, 60 mmol) were dissolved in dimethylsulfoxide and then the resultant mixture was heated at 80C for 10 hours. The solid was precipitated by pouring water (100 milliliter) in the resultant reaction solution and dried under vacuum. The obtained solid was refined with silica gel column chromatography (dissolution solvent: methylene chloride) and as a result, Compound 10 was obtained. Product Amount: 5.0 g, Yield: 92 %
  • 2
  • [ 109-04-6 ]
  • [ 849677-21-0 ]
  • [ 849677-22-1 ]
YieldReaction ConditionsOperation in experiment
83% With sodium carbonate In water; toluene at 80℃; for 10h; 9.2 Under the atmosphere of argon gas, Compound 10 (5.0 g, 18.4 mmol)2-bromopyridine (3.49 g, 22 mmol), tetrakis(triphenylphosphino) palladium (0.63 g, 0.55 mmol) and an aqueous solution (28 milliliter) of 2M sodium carbonate were added in toluene (50 milliliter) and then the resultant was heated at 80°C for 10 hours. The solid was precipitated by pouring water (100 milliliter) in the resultant reaction solution and dried under vacuum. The obtained solid was refined with silica gel column chromatography (dissolution solvent: methylene chloride) and as a result, Compound 11 was obtained. Product Amount: 3.4 g, Yield: 83 %
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