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[ CAS No. 903513-62-2 ] {[proInfo.proName]}

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Chemical Structure| 903513-62-2
Chemical Structure| 903513-62-2
Structure of 903513-62-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 903513-62-2 ]

CAS No. :903513-62-2 MDL No. :MFCD11520501
Formula : C5H7BN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AWBACOXFGYMTIX-UHFFFAOYSA-N
M.W : 137.93 Pubchem ID :23546911
Synonyms :

Calculated chemistry of [ 903513-62-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 38.47
TPSA : 79.37 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) : -7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.59
Log Po/w (WLOGP) : -1.65
Log Po/w (MLOGP) : -1.57
Log Po/w (SILICOS-IT) : -1.86
Consensus Log Po/w : -1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.7
Solubility : 27.4 mg/ml ; 0.199 mol/l
Class : Very soluble
Log S (Ali) : -0.61
Solubility : 34.2 mg/ml ; 0.248 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.53
Solubility : 40.9 mg/ml ; 0.296 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 903513-62-2 ]

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 [ 903513-62-2 ]

* 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 [ 903513-62-2 ]
  • Downstream synthetic route of [ 903513-62-2 ]

[ 903513-62-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 19798-80-2 ]
  • [ 903513-62-2 ]
YieldReaction ConditionsOperation in experiment
100% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; tris-(dibenzylideneacetone)dipalladium(0); potassium acetate; bis(pinacol)diborane In 1,4-dioxane at 100℃; for 3 h; Inert atmosphere Intermediate 24 (1-24) 2-Amino-pyridine-4-boronic acid (1-24) 2-Amino-4-chloropyridine (3g, 23.34 mmol) was added to a mixture of bis(pinacolato)diboron (17.78 g, 70.01 mmol), 2-dicyclohexylphosphino-2',6'- dimethoxybiphenyl (0.38 g, 0.93 mmol), tris(dibenzylideneacetone)dipalladium(0) (0.21 g, 0.23 mmol) and potassium acetate (3.89 g, 39.67 mmol) in 1,4-dioxane (78 mL) under nitrogen atmosphere. The resulting mixture was stirred at 100 °C for 3 h. The hot reaction mixture was filtered through diatomaceous earth and washed with EtOAc. The organic layer was evaporated in vacuo. The residue was precipitated with DIPE to yield intermediate compound 1-24 as a white solid (5.84 g, quant.) that was used in the next reaction step without further purification.
Reference: [1] Patent: WO2014/195311, 2014, A1, . Location in patent: Page/Page column 88
[2] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 7, p. 1879 - 1882
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