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[ CAS No. 15572-30-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 15572-30-2
Chemical Structure| 15572-30-2
Structure of 15572-30-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 15572-30-2 ]

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Product Details of [ 15572-30-2 ]

CAS No. :15572-30-2 MDL No. :MFCD00064182
Formula : C16H17BrO6 Boiling Point : -
Linear Structure Formula :- InChI Key :NLRXQZJJCPRATR-LYYZXLFJSA-N
M.W : 385.21 Pubchem ID :84995
Synonyms :
Chemical Name :6-Bromo-2-naphthyl b-D-galactoside

Calculated chemistry of [ 15572-30-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.38
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 85.79
TPSA : 99.38 ?2

Pharmacokinetics

GI absorption : High
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) : -7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 0.78
Log Po/w (MLOGP) : 0.5
Log Po/w (SILICOS-IT) : 0.96
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.209 mg/ml ; 0.000543 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.277 mg/ml ; 0.00072 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.803 mg/ml ; 0.00208 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.32

Safety of [ 15572-30-2 ]

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 [ 15572-30-2 ]

* 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 [ 15572-30-2 ]

[ 15572-30-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 15231-91-1 ]
  • [ 4163-60-4 ]
  • [ 15572-30-2 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 277 Compound of Formula (IX): L is CO, T is NH2, R is --CH2 CH=CH-(6-beta-D-galactopyranosyl-2-naphthyl) Following the procedures of Example 178, except substituting the 2'-benzoylated compound of Example 102, Step c for the 2'-acetylated compound of Example 177 and substituting 6-bromo-2-naphthyl-beta-D-galactopyranoside (obtained from Sigma Aldrich) for the 3-bromoquinoline of Example 178, the title compound was prepared. MS m/e 943 (M+H)+.
  • 4
  • [ 1155702-46-7 ]
  • [ 15572-30-2 ]
  • [ 1155702-84-3 ]
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