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[ CAS No. 30299-08-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 30299-08-2
Chemical Structure| 30299-08-2
Structure of 30299-08-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 30299-08-2 ]

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Product Details of [ 30299-08-2 ]

CAS No. :30299-08-2 MDL No. :
Formula : C28H36O6 Boiling Point : -
Linear Structure Formula :- InChI Key :BMOVQUBVGICXQN-UHFFFAOYSA-N
M.W : 468.58 Pubchem ID :2787
Synonyms :
S-8527

Calculated chemistry of [ 30299-08-2 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.5
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 132.76
TPSA : 93.06 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.54
Log Po/w (XLOGP3) : 7.49
Log Po/w (WLOGP) : 6.2
Log Po/w (MLOGP) : 3.78
Log Po/w (SILICOS-IT) : 5.64
Consensus Log Po/w : 5.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -7.07
Solubility : 0.0000403 mg/ml ; 0.0000000861 mol/l
Class : Poorly soluble
Log S (Ali) : -9.28
Solubility : 0.000000247 mg/ml ; 0.0000000005 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.11
Solubility : 0.0000364 mg/ml ; 0.0000000776 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.11

Safety of [ 30299-08-2 ]

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 [ 30299-08-2 ]

* 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.

  • Upstream synthesis route of [ 30299-08-2 ]
  • Downstream synthetic route of [ 30299-08-2 ]

[ 30299-08-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 30299-28-6 ]
  • [ 30299-08-2 ]
YieldReaction ConditionsOperation in experiment
181 g With sodium hydroxide In methanol; water for 0.5 h; Reflux 265·6g intermediate III and 60. 8g of sodium hydroxide in 200ml of methanol and 1328ml of water was heated at reflux for about 30min, and then concentrated under reduced pressure, the concentrate was added 450ml of water, 500ml of methylene chloride was stirred stationary layers were separated aqueous layer was added diethyl chloride 1300ml, then a solution of concentrated hydrochloric acid ΡΗ = 1~2, the organic phase was washed with water until neutral, concentrated under reduced pressure, the residue was added ethyl acetate 2L crystallization, filtration after 2h Yang Jing, receipts 203g. Take 200g resulting solid was added to 330ml of ethyl acetate, heated clear solution was added active carbon reflux, filtration, the filtrate was added ethyl acetate at room temperature crystallization, filtration as white crystals 181g, purity of 99.81percent.
Reference: [1] Patent: CN102816060, 2016, B, . Location in patent: Paragraph 0033; 0037
  • 2
  • [ 108-94-1 ]
  • [ 30299-08-2 ]
Reference: [1] Patent: CN102816060, 2016, B,
  • 3
  • [ 108-95-2 ]
  • [ 30299-08-2 ]
Reference: [1] Patent: CN102816060, 2016, B,
  • 4
  • [ 116-53-0 ]
  • [ 30299-08-2 ]
Reference: [1] Patent: CN102816060, 2016, B,
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