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[ CAS No. 113978-91-9 ] {[proInfo.proName]}

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Chemical Structure| 113978-91-9
Chemical Structure| 113978-91-9
Structure of 113978-91-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 113978-91-9 ]

CAS No. :113978-91-9 MDL No. :MFCD05664257
Formula : C12H28BF4P Boiling Point : -
Linear Structure Formula :- InChI Key :NCHAZLRRIGGCER-UHFFFAOYSA-O
M.W : 290.13 Pubchem ID :11818592
Synonyms :

Calculated chemistry of [ 113978-91-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 79.36
TPSA : 13.59 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.91
Log Po/w (WLOGP) : 7.58
Log Po/w (MLOGP) : 5.02
Log Po/w (SILICOS-IT) : 3.98
Consensus Log Po/w : 4.5

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.77
Solubility : 0.00495 mg/ml ; 0.0000171 mol/l
Class : Moderately soluble
Log S (Ali) : -5.97
Solubility : 0.000311 mg/ml ; 0.00000107 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.8
Solubility : 0.00456 mg/ml ; 0.0000157 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.67

Safety of [ 113978-91-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 113978-91-9 ]

* 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 [ 113978-91-9 ]

[ 113978-91-9 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 998-40-3 ]
  • [ 113978-91-9 ]
  • 2
  • [ 113978-91-9 ]
  • [ 2622-14-2 ]
  • [ 998-40-3 ]
  • tricyclohexylphosphine tetrafluoroborate [ No CAS ]
  • 3
  • [ 998-40-3 ]
  • tricyclohexylphosphine tetrafluoroborate [ No CAS ]
  • [ 113978-91-9 ]
  • [ 2622-14-2 ]
  • 4
  • [ 998-40-3 ]
  • triethylphosphonium tetrafluoroborate [ No CAS ]
  • [ 113978-91-9 ]
  • [ 554-70-1 ]
  • 5
  • C18H27P*BF4(1-)*H(1+) [ No CAS ]
  • [ 998-40-3 ]
  • [ 6476-37-5 ]
  • [ 113978-91-9 ]
  • 6
  • [ 113978-91-9 ]
  • [ 554-70-1 ]
  • [ 998-40-3 ]
  • triethylphosphonium tetrafluoroborate [ No CAS ]
  • 7
  • [ 6476-37-5 ]
  • [ 113978-91-9 ]
  • C18H27P*BF4(1-)*H(1+) [ No CAS ]
  • [ 998-40-3 ]
  • 9
  • trans-diiodo(N-pyridine)[1-methyl-3-benzylimidazol-2-ylidene]platinum(II) [ No CAS ]
  • [ 113978-91-9 ]
  • C35H66IN2P2Pt(1+)*I(1-) [ No CAS ]
  • 10
  • trans-diiodo(N-pyridine)[1-methyl-3-(anthracen-9-ylmethyl)imidazol-2-ylidene]platinum(II) [ No CAS ]
  • [ 113978-91-9 ]
  • C43H70IN2P2Pt(1+)*I(1-) [ No CAS ]
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