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[ CAS No. 936250-20-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 936250-20-3
Chemical Structure| 936250-20-3
Structure of 936250-20-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 936250-20-3 ]

CAS No. :936250-20-3 MDL No. :MFCD08690235
Formula : C10H17BN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MSJAEFFWTBMIKT-UHFFFAOYSA-N
M.W : 208.07 Pubchem ID :17750270
Synonyms :

Calculated chemistry of [ 936250-20-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.7
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.03
TPSA : 47.14 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) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : 0.3
Log Po/w (SILICOS-IT) : 1.33
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.999 mg/ml ; 0.0048 mol/l
Class : Soluble
Log S (Ali) : -2.2
Solubility : 1.31 mg/ml ; 0.00629 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.123 mg/ml ; 0.000592 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.85

Safety of [ 936250-20-3 ]

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 [ 936250-20-3 ]

* 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 [ 936250-20-3 ]
  • Downstream synthetic route of [ 936250-20-3 ]

[ 936250-20-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1021919-24-3 ]
  • [ 73183-34-3 ]
  • [ 936250-20-3 ]
YieldReaction ConditionsOperation in experiment
50% With potassium acetate In dimethyl sulfoxide at 90℃; for 18 h; [00612] B. 3-Methyl-4-(4,4,5,5-tetramethyl-l,3,2-dioxaboroIan-2-yl)-lH- pyrazole. tert-Butyl 4-bromo-3-methyl-lH-pyrazole-l-carboxylate (0.48 g, 1.84 mmol), bis(pinacolato)diboron (0.535 g, 2.1 mmol), dichloro[l,l'- bis(diphenylphosphino)ferrocene]palladium(II) dichloromethane adduct (0.156 g, 0.19 mmol) and potassium acetate (0.56 g, 5.7 mmol) were placed in a sealed tube, in DMSO (5 mL). The system was flushed with nitrogen, sealed and heated to 90 °C for 18 h. The solvent was removed and the desired product isolated using silica gel chromatography (50percent ethyl acetate in hexanes) to afford the title compound (0.2 g, 50 percent yield). MS (ESI) m/z 209.1 [M+l]+.
Reference: [1] Patent: WO2008/51493, 2008, A2, . Location in patent: Page/Page column 181
[2] Patent: US2013/123281, 2013, A1, . Location in patent: Paragraph 0127
  • 2
  • [ 1453-58-3 ]
  • [ 73183-34-3 ]
  • [ 936250-20-3 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 11, p. 4287 - 4299
  • 3
  • [ 936250-20-3 ]
  • [ 74-88-4 ]
  • [ 1036991-40-8 ]
  • [ 1046832-21-6 ]
Reference: [1] Patent: WO2010/51373, 2010, A1, . Location in patent: Page/Page column 74
[2] Patent: US2015/133422, 2015, A1, . Location in patent: Paragraph 0459; 0460
  • 4
  • [ 936250-20-3 ]
  • [ 74-88-4 ]
  • [ 1036991-40-8 ]
  • [ 1046832-21-6 ]
Reference: [1] Patent: WO2010/51373, 2010, A1, . Location in patent: Page/Page column 74
[2] Patent: US2015/133422, 2015, A1, . Location in patent: Paragraph 0459; 0460
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