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[ CAS No. 221006-70-8 ] {[proInfo.proName]}

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Chemical Structure| 221006-70-8
Chemical Structure| 221006-70-8
Structure of 221006-70-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 221006-70-8 ]

CAS No. :221006-70-8 MDL No. :MFCD03788239
Formula : C7H10BNO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ADGHSWFUZUADDH-UHFFFAOYSA-N
M.W : 182.97 Pubchem ID :2762707
Synonyms :
Chemical Name :2,6-Dimethoxypyridin-3-ylboronic acid

Calculated chemistry of [ 221006-70-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.05
TPSA : 71.81 ?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) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.37
Log Po/w (WLOGP) : -1.22
Log Po/w (MLOGP) : -0.99
Log Po/w (SILICOS-IT) : -1.22
Consensus Log Po/w : -0.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.35
Solubility : 8.15 mg/ml ; 0.0446 mol/l
Class : Very soluble
Log S (Ali) : -1.44
Solubility : 6.6 mg/ml ; 0.036 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.17
Solubility : 12.3 mg/ml ; 0.0675 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 221006-70-8 ]

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

Application In Synthesis of [ 221006-70-8 ]

* 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 [ 221006-70-8 ]

[ 221006-70-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1458-01-1 ]
  • [ 221006-70-8 ]
  • 3,5-diamino-N-carbamimidoyl-6-(2,6-dimethoxypyridin-3-yl)pyrazine-2-carboxamide [ No CAS ]
  • 2
  • [ 1458-01-1 ]
  • [ 221006-70-8 ]
  • methyl 3,5-diamino-6-(2,6-dimethoxypyridin-3-yl)pyrazine-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
47% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In methanol; toluene;Inert atmosphere; Reflux; General procedure: <strong>[1458-01-1]Methyl 3,5-diamino-6-chloropyrazine-2-carboxylate</strong> 2 (1 eq.) was combined with K2CO3 (10 eq.), the appropriate (het)aryl boronic acid (1.5 eq.) and Pd(PPh3)4 (5 mol%) in a two-neck round bottom flask. The flask was connected to a condenser and purged with nitrogen. A 4:1 mixture of anhydrous toluene: MeOH (60 mL) was added via syringe and the reaction mixture was heated at reflux for 0.5-18 h. The mixture was allowed to cool to room temperature and filtered through Celite (10 x 3 cm, eluting with 3 x 20 mL EtOAc). The filtrate was evaporated to dryness and the residue purified by silica gel flash column chromatography using EtOAc/pet spirit.
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