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[ CAS No. 1075-06-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1075-06-5
Chemical Structure| 1075-06-5
Structure of 1075-06-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1075-06-5 ]

CAS No. :1075-06-5 MDL No. :MFCD00149499
Formula : C8H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :NBIBDIKAOBCFJN-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :99611
Synonyms :
1-Phenylethanedione hydrate
Chemical Name :Phenylglyoxal hydrate

Calculated chemistry of [ 1075-06-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.96
TPSA : 57.53 ?2

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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.69
Log Po/w (XLOGP3) : 0.48
Log Po/w (WLOGP) : 0.18
Log Po/w (MLOGP) : 0.38
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 0.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.36
Solubility : 6.68 mg/ml ; 0.0439 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 8.41 mg/ml ; 0.0553 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.23
Solubility : 9.02 mg/ml ; 0.0593 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1075-06-5 ]

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 [ 1075-06-5 ]

* 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 [ 1075-06-5 ]

[ 1075-06-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 504-29-0 ]
  • [ 52851-41-9 ]
  • [ 1075-06-5 ]
  • 4-hydroxy-3-(2-phenylimidazo[1,2-a]pyridin-3-yl)quinolin-2(1H)-one [ No CAS ]
  • 2
  • [ 1075-06-5 ]
  • [ 5552-83-0 ]
  • [ 251940-06-4 ]
  • (4-fluorophenyl)(6-((6-methylpyridin-2-yl)methyl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-7-yl)methanone [ No CAS ]
  • 3
  • [ 1075-06-5 ]
  • [ 82100-22-9 ]
  • [ 5552-83-0 ]
  • (4-bromophenyl)(6-((6-methylpyridin-2-yl)methyl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-7-yl)methanone [ No CAS ]
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