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[ CAS No. 2695-48-9 ] {[proInfo.proName]}

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Chemical Structure| 2695-48-9
Chemical Structure| 2695-48-9
Structure of 2695-48-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2695-48-9 ]

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Product Details of [ 2695-48-9 ]

CAS No. :2695-48-9 MDL No. :MFCD00000275
Formula : C8H15Br Boiling Point : -
Linear Structure Formula :- InChI Key :SNMOMUYLFLGQQS-UHFFFAOYSA-N
M.W : 191.11 Pubchem ID :75907
Synonyms :

Calculated chemistry of [ 2695-48-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 6
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.97
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : 3.89
Log Po/w (WLOGP) : 3.52
Log Po/w (MLOGP) : 3.62
Log Po/w (SILICOS-IT) : 3.29
Consensus Log Po/w : 3.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.159 mg/ml ; 0.000833 mol/l
Class : Soluble
Log S (Ali) : -3.59
Solubility : 0.0494 mg/ml ; 0.000258 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.047 mg/ml ; 0.000246 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.94

Safety of [ 2695-48-9 ]

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 [ 2695-48-9 ]

* 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 [ 2695-48-9 ]

[ 2695-48-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2695-48-9 ]
  • [ 4877-80-9 ]
  • C66H96O6 [ No CAS ]
  • C74H110O6 [ No CAS ]
  • 2
  • 10-[(3RS,4RS)-3-Ethyl-7-hydroxy-3-(4-hydroxyphenyl)thiochroman-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)-decanoic Acid [ No CAS ]
  • [ 2043-55-2 ]
  • [ 2695-48-9 ]
  • [ 105-53-3 ]
  • 11-[(3RS,4RS)-3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)thiochroman-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 30 Synthesis of 11-[(3RS,4RS)-3-Ethyl-7-hydroxy-3-(4-hydroxyphenyl)thiochroman-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic Acid Starting with the ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-9-decenoate prepared from diethyl malonate, 8-bromo-1-octene and <strong>[2043-55-2]1-iodo-3,3,4,4,5,5,6,6,6-nonafluorohexane</strong> as in Example 5 and the allyl compound prepared in Example 13, the same procedure as shown in Example 13 was repeated to give 11-[(3RS,4RS)-3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)thiochroman-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid. 1H-NMR (270 MHz, CDCl3): d 7.16 (d, J=8.6 Hz, 2H), 6.83 (t, J=9.6 Hz, 3H), 6.64 (d, J=2.3 Hz, 1H), 6.46 (dd, J=2.3, 8.0 Hz, 1H), 3.43 (d, J=11.9 Hz, 1H), 3.07 (d, J=11.9 Hz, 1H), 2.72 (s, 1H), 2.52-2.35 (m, 1H), 2.10-0.90 (m, 24H), 0.47 (t, J=7.6 Hz, 3H).
  • 3
  • 11-[(3RS,4RS)-3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)chroman-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)-undecanoic acid [ No CAS ]
  • [ 2043-55-2 ]
  • [ 2695-48-9 ]
  • [ 105-53-3 ]
  • 11-[(3RS,4RS)-3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)chroman-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 32 Synthesis of 11-[(3RS,4RS)-3-Ethyl-7-hydroxy-3-(4-hydroxyphenyl)chroman-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-undecanoic Acid Starting with the ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-9-decenoate prepared from diethyl malonate, 8-bromo-1-octene and <strong>[2043-55-2]1-iodo-3,3,4,4,5,5,6,6,6-nonafluorohexane</strong> as in Example 5 and the allyl compound prepared in Example 21, the same procedure as shown in Example 21 was repeated to give 11-[(3RS,4RS)-3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)chroman-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid. 1H-NMR (300 MHz, CDCl3): delta 7.00 (d, 2H, J=9.6 Hz), 6.8 (d, 1H), 6.70 (d, 1H, J=8.6 Hz), 6.38-6.34 (m, 2H), 4.45 (d, 1H, J=10.7 Hz), 4.30 (d, 1H, J=10.7 Hz), 2.62 (m, 1H), 2.45 (m, 1H), 2.20-0.95 (m, 24H), 0.54 (t, 3H). Mass (ESI): 700 (M+1).
  • 4
  • [ 2695-48-9 ]
  • [ 403-01-0 ]
  • [ 1345002-82-5 ]
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