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[ CAS No. 62327-21-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 62327-21-3
Chemical Structure| 62327-21-3
Structure of 62327-21-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 62327-21-3 ]

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Product Citations

Product Details of [ 62327-21-3 ]

CAS No. :62327-21-3 MDL No. :MFCD00042939
Formula : C8H17O5P Boiling Point : -
Linear Structure Formula :- InChI Key :SAZYDWOWLRDDRQ-UHFFFAOYSA-N
M.W : 224.19 Pubchem ID :4564495
Synonyms :

Calculated chemistry of [ 62327-21-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.73
TPSA : 71.64 ?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) : -7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 0.38
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.07
Solubility : 18.9 mg/ml ; 0.0845 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 7.96 mg/ml ; 0.0355 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.47
Solubility : 7.68 mg/ml ; 0.0343 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.47

Safety of [ 62327-21-3 ]

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 [ 62327-21-3 ]

* 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 [ 62327-21-3 ]

[ 62327-21-3 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 1054633-01-0 ]
  • [ 62327-21-3 ]
  • [ 918299-61-3 ]
  • 2
  • [ 62327-21-3 ]
  • [ 151159-93-2 ]
  • [ 888965-86-4 ]
  • 3
  • [ 915395-02-7 ]
  • [ 62327-21-3 ]
  • C29H35NO6 [ No CAS ]
  • C29H35NO6 [ No CAS ]
  • 4
  • [ 915395-03-8 ]
  • [ 62327-21-3 ]
  • C25H37NO6 [ No CAS ]
  • C25H37NO6 [ No CAS ]
  • 5
  • [ 915395-04-9 ]
  • [ 62327-21-3 ]
  • C35H39NO6 [ No CAS ]
  • C35H39NO6 [ No CAS ]
  • 6
  • [ 526207-99-8 ]
  • [ 62327-21-3 ]
  • C19H33NO6 [ No CAS ]
  • C19H33NO6 [ No CAS ]
  • 7
  • [ 932400-79-8 ]
  • [ 62327-21-3 ]
  • 3-(3-(5-ethyl-4-oxo-2,3,4,5-tetrahydro-1H-cyclopenta[c]quinolin-8-yl)-4-trifluoromethoxyphenyl)acrylic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
A flask charged with dimethyl t-butoxycarbonyl-methylphosphonate (0.21 mL, 1.06 mmol) in 2 mL of dry THF/DMPU (10:1) was cooled to -780C where 0.52 mL of n-butyl lithium (2.5 M hexane solution, 32mmol) was added slowly via syringe. The reaction mixture was stirred at -780C for 10 minutes and then a solution of Compound 1 C (185 mg, 0.48 mmol) in 2 mL of dry THF was added. After warming to room temperature and an additional 20 minutes of stirring, the reaction was quenched with 5 mL of water and passed through a solid phase extraction column (SPE). The column was washed with EtOAc (50 mL) and the collected eluant was evaporated to give crude product which was purified by flash chromatography (EtOAc/Hexanes; gradient 15percent to 30percent) to give 205 mg (86percent) of Compound 1 D as a foamy white solid. MS (electrospray): mass calculated for C28H28F3NO4, 499.2; m/z found 500.2, [M+H]+.
  • 8
  • C22H18NO3F3 [ No CAS ]
  • [ 62327-21-3 ]
  • C28H28NO4F3 [ No CAS ]
  • 9
  • [ 459811-04-2 ]
  • [ 62327-21-3 ]
  • [ 932367-99-2 ]
  • 10
  • [ 945042-00-2 ]
  • [ 62327-21-3 ]
  • C28H32NO4F3 [ No CAS ]
  • 11
  • [ 932367-95-8 ]
  • [ 62327-21-3 ]
  • C28H35NO4 [ No CAS ]
  • 12
  • [ 932367-97-0 ]
  • [ 62327-21-3 ]
  • [ 932367-98-1 ]
  • 13
  • [ 932368-08-6 ]
  • [ 62327-21-3 ]
  • C31H36NO6F3 [ No CAS ]
  • 14
  • [ 500165-24-2 ]
  • [ 62327-21-3 ]
  • [ 945039-15-6 ]
  • 15
  • [ 945042-02-4 ]
  • [ 62327-21-3 ]
  • C29H34NO4F3 [ No CAS ]
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Technical Information

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