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[ CAS No. 847818-62-6 ] {[proInfo.proName]}

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Chemical Structure| 847818-62-6
Chemical Structure| 847818-62-6
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Product Details of [ 847818-62-6 ]

CAS No. :847818-62-6 MDL No. :MFCD11183310
Formula : C6H11BN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AWOUMBMZDWJMGM-UHFFFAOYSA-N
M.W : 153.98 Pubchem ID :11171100
Synonyms :

Calculated chemistry of [ 847818-62-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.25
TPSA : 58.28 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) : -7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.06
Log Po/w (WLOGP) : -1.28
Log Po/w (MLOGP) : -1.01
Log Po/w (SILICOS-IT) : -1.34
Consensus Log Po/w : -0.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.03
Solubility : 14.5 mg/ml ; 0.0939 mol/l
Class : Very soluble
Log S (Ali) : -0.71
Solubility : 29.8 mg/ml ; 0.194 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.45
Solubility : 55.0 mg/ml ; 0.357 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 847818-62-6 ]

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 [ 847818-62-6 ]

* 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 [ 847818-62-6 ]
  • Downstream synthetic route of [ 847818-62-6 ]

[ 847818-62-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 15801-69-1 ]
  • [ 847818-62-6 ]
YieldReaction ConditionsOperation in experiment
37.6%
Stage #1: With n-butyllithium In tetrahydrofuran at -78℃; for 1.5 h;
Stage #2: With Trimethyl borate In tetrahydrofuran at -10℃; for 2 h;
Stage #3: With hydrogenchloride; water In tetrahydrofuran at -10℃; for 0.5 h;
Example 98.; Preparation of 8-(1-ethyl-propyl)-2,6-dimethyl-3-(l,3,5-trimethyl-7H-pyrazol-4-yl)- imidazo[1,2-b]pyridazine.; A. l,3,5-Trimethylpyrazole-4-boronic acid.; To a dry flask is added 300 mg (1.59 mmol) of 4-bromo-l,3,5-trimethyl pyrazole to 4.0 ml THF. The mixture is cooled to -78°C and leq of n-BuLi (1.6 M) is added via syringe. The mixture is stirred 1.5 hrs, and 0.19ml of trimethylborate (1.08 eq) is added. The reaction mixture is stirred 2 hrs, allowing bath to reach -10°C, then 1.5 ml of 5N HCl is added and stirred 30 minutes longer. The aqueous layer is extracted 3 times with ethyl acetate. The combined organics are dried over MgSO4, filtered, and evaporated to an oil. The oil is dissolved in methanol/methylene chloride and re-evaporated. The residue is triturated with acetone/ethyl acetate then filtered to obtain title compound as a white solid 92.1 mg (37.6percent). 1H-NMR (DMSOd6): .pound.5.92 (s); 3.72 (s, 3H); 2.34 (s, 3H); 2.26 (s, 3H) ppm.
Reference: [1] Patent: WO2006/102194, 2006, A1, . Location in patent: Page/Page column 95
[2] Journal of Heterocyclic Chemistry, 2004, vol. 41, # 6, p. 931 - 939
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  • [ 3398-16-1 ]
  • [ 847818-62-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2004, vol. 41, # 6, p. 931 - 939
  • 3
  • [ 76-09-5 ]
  • [ 847818-62-6 ]
  • [ 844891-04-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2004, vol. 41, # 6, p. 931 - 939
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