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[ CAS No. 1004294-78-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1004294-78-3
Chemical Structure| 1004294-78-3
Structure of 1004294-78-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1004294-78-3 ]

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Product Details of [ 1004294-78-3 ]

CAS No. :1004294-78-3 MDL No. :N/A
Formula : C20H30BNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :LJHCQZRGLWDXOP-UHFFFAOYSA-N
M.W : 359.27 Pubchem ID :59166267
Synonyms :

Calculated chemistry of [ 1004294-78-3 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.65
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 103.82
TPSA : 56.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.75
Log Po/w (WLOGP) : 3.33
Log Po/w (MLOGP) : 2.29
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.2
Solubility : 0.0224 mg/ml ; 0.0000624 mol/l
Class : Moderately soluble
Log S (Ali) : -4.64
Solubility : 0.00832 mg/ml ; 0.0000232 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.72
Solubility : 0.000685 mg/ml ; 0.00000191 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.47

Safety of [ 1004294-78-3 ]

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 [ 1004294-78-3 ]

* 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.

  • Downstream synthetic route of [ 1004294-78-3 ]

[ 1004294-78-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1431551-97-1 ]
  • [ 1004294-78-3 ]
  • [ 1431551-85-7 ]
  • 2
  • [ 1431551-97-1 ]
  • [ 1004294-78-3 ]
  • C28H33Cl2FN2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In 1,4-dioxane; water; at 80.0℃; for 4.0h;Inert atmosphere; Example 22 N-((1 R,2S)-1 -(3'-(1-aminocyclopropyl)-[1 ,1 '-biphenyl]-4-yl)-3-fluoro- 1-hydroxypropan-2-yl)-2,2-dichloroacetamide A mixture of tert-butyl (1-(3-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2- yl)phenyl)cyclopropyl)carbamate (241 mg, 0.672 mmol), 2,2-dichloro-1 -((4S,5R)- 4-(fluoromethyl)-5-(4-iodophenyl)-2,2-dimethyloxazolidin-3-yl)ethanone (250 mg, 0.56 mmol), CS2CO3 (365 mg, 1.12 mmol) in dioxane (4 mL) and water (1 mL) is bubbled with nitrogen gas for 2 minutes. Pd(PPh3)4 (64 mg, 0.056 mmol) is added and the resulting reaction mixture heated at 80C for 4 hours. Reaction is diluted with water (10 ml) and extracted with ethyl acetate (3x 10 mL). Combined organic solution is dried over Na2S04 and concentrated. Crude compound dissolved in DCM (3 mL) and stirred with TFA (0.6 mL) at room temperature for 1 hour. Reaction is diluted with toluene (10 mL) and concentrated. Crude compound is basified slowly using saturated aq. NaHC03, extracted with ethyl acetate (3x 30 mL) and combined extracts dried over Na2S04 and concentrated. Solid dissolved in DMF (2 mL) and purified using HPLC eluting from 5 to 95% water/acetonitrile to give the title compound (50 mg): 1 HNMR (400 MHz, MeOH- d4)8: 1 .33-1.39 (m, 2H), 1.40-1.47(m, 2H), 4.33-4.42 (m, 1.5 H), 4.44-4.51 (m, 0.5H) 4.56-4.63 (m, 0.5H), 4.68-4.75(m, 0.5H), 5.03 (d, 1 H, J= 4Hz), 6.31 (s, 1 H), 7.44-7.48 (m, 1 H), 7.50-5.55 9m, 3H), 7.63-7.68 (m, 3H), 7.75-7.78 (m, 1 H), m/z (CI) 41 1 [M+1].
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