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[ CAS No. 376584-63-3 ] {[proInfo.proName]}

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Chemical Structure| 376584-63-3
Chemical Structure| 376584-63-3
Structure of 376584-63-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 376584-63-3 ]

CAS No. :376584-63-3 MDL No. :MFCD02020768
Formula : C3H5BN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NEUWPDLMDVINSN-UHFFFAOYSA-N
M.W : 111.90 Pubchem ID :11251979
Synonyms :

Calculated chemistry of [ 376584-63-3 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 28.41
TPSA : 69.14 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) : -7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.84
Log Po/w (WLOGP) : -1.91
Log Po/w (MLOGP) : -2.25
Log Po/w (SILICOS-IT) : -1.27
Consensus Log Po/w : -1.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.4
Solubility : 44.4 mg/ml ; 0.397 mol/l
Class : Very soluble
Log S (Ali) : -0.13
Solubility : 82.7 mg/ml ; 0.739 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.07
Solubility : 96.1 mg/ml ; 0.859 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 376584-63-3 ]

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 [ 376584-63-3 ]

* 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 [ 376584-63-3 ]
  • Downstream synthetic route of [ 376584-63-3 ]

[ 376584-63-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 449758-17-2 ]
  • [ 376584-63-3 ]
YieldReaction ConditionsOperation in experiment
48% With n-butyllithium; triisopropylborane In tetrahydrofuran; hexane at -78 - 20℃; for 5 h; To a cooled solution (-780C) of l-(tetrahydro-pyran-2-yl)-lH-pyrazole (7.6g,52mmol) in THF (5OmL), "BuLi (33mL, 2.5M in hexane, 82.5mmol) and triisopropyl borane (12.7mL, 55mmol) are added dropwise maintaining the temperature at -7O0C. The reaction mixture is stirred at -7O0C for one hour and then allowed to reach room temperature over 4 hours. After quenching the reaction with 2M HCl, the solvent is removed in vacuo and the pH is adjusted to pH 6 using IM NaOH. A precipitate is formed, collected by filtration and washed with toluene and petroleum ether. Trituration with ethyl acetate affords the target compound as a white solid (2.7g, 48percent), which is used in the next step without further purification.
Reference: [1] Patent: WO2007/138072, 2007, A2, . Location in patent: Page/Page column 55
[2] Journal of Medicinal Chemistry, 2004, vol. 47, # 12, p. 2995 - 3008
  • 2
  • [ 934493-91-1 ]
  • [ 376584-63-3 ]
  • [ 934493-76-2 ]
Reference: [1] Patent: WO2014/135572, 2014, A1, . Location in patent: Sheet 1
[2] Patent: WO2008/127678, 2008, A1, . Location in patent: Page/Page column 86; 88
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