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[ CAS No. 117-99-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 117-99-7
Chemical Structure| 117-99-7
Structure of 117-99-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 117-99-7 ]

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Product Details of [ 117-99-7 ]

CAS No. :117-99-7 MDL No. :MFCD00002216
Formula : C13H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HJIAMFHSAAEUKR-UHFFFAOYSA-N
M.W : 198.22 Pubchem ID :8348
Synonyms :

Calculated chemistry of [ 117-99-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.34
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 3.52
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 2.34
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.75
Solubility : 0.0355 mg/ml ; 0.000179 mol/l
Class : Soluble
Log S (Ali) : -3.99
Solubility : 0.0204 mg/ml ; 0.000103 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.29
Solubility : 0.0101 mg/ml ; 0.0000511 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.4

Safety of [ 117-99-7 ]

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 [ 117-99-7 ]

* 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 [ 117-99-7 ]

[ 117-99-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 117-99-7 ]
  • [ 14019-62-6 ]
  • isopropyl (E)-N-[(2-Hydroxyphenyl)(phenyl)methylene]glycinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With triethylamine; In methanol; at 20℃; for 24h; General procedure: The appropriate glycine ester hydrochloride (17.7 mol) and Et3N (2.2mL, 17.7 mol) were added to a solution of 2-hydroxybenzophenone (1; 3.5 g, 17.7 mmol) in MeOH (10 mL), and the solution was stirred atr.t. for 24 h. The mixture was then concentrated in vacuo and acetone was added. The precipitated Et3N·HCl was collected by filtration and washed with acetone. The filtrate was evaporated to dryness, and the product was crystallized from MeOH (for 2a,b) or from DCM-hexanes (for 2c). Important The recovered 2-hydroxybenzophenone (1) could be repeatedly used to prepare the initial product 2 (for recovery method, see below).
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