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[ CAS No. 171364-82-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 171364-82-2
Chemical Structure| 171364-82-2
Structure of 171364-82-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 171364-82-2 ]

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Product Details of [ 171364-82-2 ]

CAS No. :171364-82-2 MDL No. :MFCD03093897
Formula : C13H16BNO2 Boiling Point : No data available
Linear Structure Formula :NCC6H4B(OC(CH3)2C(CH3)2O) InChI Key :HOPDTPGXBZCBNP-UHFFFAOYSA-N
M.W : 229.08 Pubchem ID :2734625
Synonyms :

Calculated chemistry of [ 171364-82-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.63
TPSA : 42.25 ?2

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 : Yes
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.84
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.177 mg/ml ; 0.000772 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.156 mg/ml ; 0.00068 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.09
Solubility : 0.0186 mg/ml ; 0.0000813 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.9

Safety of [ 171364-82-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 171364-82-2 ]

* 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.

  • Downstream synthetic route of [ 171364-82-2 ]

[ 171364-82-2 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 19063-55-9 ]
  • [ 171364-82-2 ]
  • [ 1337936-08-9 ]
  • 2
  • 2-(4-bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione [ No CAS ]
  • [ 171364-82-2 ]
  • [ 406482-72-2 ]
  • 3
  • [ 589-87-7 ]
  • [ 171364-82-2 ]
  • [ 57774-35-3 ]
  • 4
  • [ 106-37-6 ]
  • [ 171364-82-2 ]
  • [ 57774-35-3 ]
YieldReaction ConditionsOperation in experiment
95.3% With tris-(dibenzylideneacetone)dipalladium(0); tri(m-tolyl)phosphine; In tetrahydrofuran; at 60℃;Inert atmosphere; Under the protection of argon, 117.9 g (0.5 mol) of 1,4-dibromobenzene and 91.6 g of 4-cyanobenzoic acid pinacol ester were sequentially added.(0.4 mol), potassium phosphate trihydrate 213.1 g (0.8 mol), tris(m-tolyl)phosphine 0.3 g (1 mmol), tetrahydrofuran 500 mL,Adding tris(dibenzylideneacetone)dipalladium (Pd2(dba) 3183.1 mg (0.2 mmol), controlling the reaction temperature at 60 C, HPLC detectionAfter completion, 700 mL of water was added to the reaction solution, and the mixture was extracted three times with 300 mL of dichloromethane, and the organic phases were combined and dried over anhydrous magnesium sulfate.Filtration and recovery of solvent under reduced pressure gave a pale yellow solid, 98.3 g after drying, purity 99.1% (HPLC), yield 95.3%,
  • 5
  • [ 630125-49-4 ]
  • [ 171364-82-2 ]
  • 3‘-amino-5‘-(trifluoromethyl)-[1,1‘-biphenyl]-4-carbonitrile [ No CAS ]
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