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[ CAS No. 92-92-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 92-92-2
Chemical Structure| 92-92-2
Structure of 92-92-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 92-92-2 ]

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Product Details of [ 92-92-2 ]

CAS No. :92-92-2 MDL No. :MFCD00002553
Formula : C13H10O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NNJMFJSKMRYHSR-UHFFFAOYSA-N
M.W : 198.22 Pubchem ID :66724
Synonyms :
Chemical Name :[1,1'-Biphenyl]-4-carboxylic acid

Calculated chemistry of [ 92-92-2 ]      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 : 58.84
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
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) : -4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 3.75
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.89
Solubility : 0.0255 mg/ml ; 0.000128 mol/l
Class : Soluble
Log S (Ali) : -4.23
Solubility : 0.0118 mg/ml ; 0.0000594 mol/l
Class : Moderately 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 : 1.37

Safety of [ 92-92-2 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 92-92-2 ]

* 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 [ 92-92-2 ]

[ 92-92-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 183657-81-0 ]
  • [ 4435-14-7 ]
  • [ 92-92-2 ]
  • 2
  • [ 37909-95-8 ]
  • [ 13211-01-3 ]
  • [ 92-92-2 ]
  • 3
  • (2S)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]butanoic acid [ No CAS ]
  • [ 35661-60-0 ]
  • [ 71989-35-0 ]
  • [ 86123-10-6 ]
  • [ 125238-99-5 ]
  • [ 181954-34-7 ]
  • [ 688316-86-1 ]
  • [ 92-92-2 ]
  • C59H88N16O13 [ No CAS ]
YieldReaction ConditionsOperation in experiment
28% General procedure: 2CTC resin (0.47g,loading = 0.53mmol/g ) was swelled in DCM/DMF for 20min before use. Then,Fmoc-Dab-OAll (1mmol, 4 eq), 8 eq. DIEA and 4ml DMF were added to react withresin for 12hr. The resin was capped with 200 mlmethanol to quench the remaining 2-chlorotrityl chloride. Generally, thesubsequent coupling was carried out using a solution of 4 eq. Fmoc-amino acid,3.8 eq. HCTU, and 8 eq. DIEA in DMF at 30 oC. Each coupling steprequired 1hr and the resin was washed by DMF and DCM before Fmoc-deprotection. The Fmoc group wasremoved by treatment with 20% piperidine in DMF twice (5 min, 10 min) followedby DMF and DCM wash. Dde group wasremoved by treatment with 3% NH2NH2/DMF for 20min threetimes. Allyl group wasremoved by treatment with PhSiH3 (10 eq.), Pd(PPh3)4(2 eq.) in 50% DCM/50% DMF for 3 hrs. After deprotection, the resin waswashed with DCM, 0.5% sodium diethyldithiocarbamate in DMF and DMF severaltimes. The finalcyclization step was carried out with 4 eq. PyAOP, 4eq. HOAt and 8eq.NMM for12hr. The cleavage reagentwas chose as TFA/water/TIPS (95/2.5/2.5). It was added into the dry resinprewashed with DCM and the cleavage was carried out for 1.5 hr. The TFAsolution was concentrated by blowing with N2. The crude peptideswere obtained by precipitating with cold diethyl ether, purified bysemi-preparative HPLC and lyophilized to achieve pure product.
  • 4
  • C57H94N11O16Pol [ No CAS ]
  • [ 71989-35-0 ]
  • [ 125238-99-5 ]
  • [ 92-92-2 ]
  • C60H90N16O13 [ No CAS ]
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