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[ CAS No. 6224-63-1 ] {[proInfo.proName]}

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Chemical Structure| 6224-63-1
Chemical Structure| 6224-63-1
Structure of 6224-63-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6224-63-1 ]

CAS No. :6224-63-1 MDL No. :MFCD00008532
Formula : C21H21P Boiling Point : -
Linear Structure Formula :- InChI Key :LFNXCUNDYSYVJY-UHFFFAOYSA-N
M.W : 304.37 Pubchem ID :80362
Synonyms :

Calculated chemistry of [ 6224-63-1 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 100.05
TPSA : 13.59 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.95
Log Po/w (XLOGP3) : 5.7
Log Po/w (WLOGP) : 4.37
Log Po/w (MLOGP) : 5.85
Log Po/w (SILICOS-IT) : 6.99
Consensus Log Po/w : 5.37

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.73
Solubility : 0.000573 mg/ml ; 0.00000188 mol/l
Class : Moderately soluble
Log S (Ali) : -5.75
Solubility : 0.000539 mg/ml ; 0.00000177 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.69
Solubility : 0.000000621 mg/ml ; 0.000000002 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.94

Safety of [ 6224-63-1 ]

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 [ 6224-63-1 ]

* 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 [ 6224-63-1 ]
  • Downstream synthetic route of [ 6224-63-1 ]

[ 6224-63-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 6151-88-8 ]
  • [ 6224-63-1 ]
YieldReaction ConditionsOperation in experiment
84% at 20℃; for 6 h; General procedure: To a mixture of Mg powder (8 mmol, 4 mol equiv), Me3SiCl (6 mmol, 3 mol equiv), and DMI (8 mL) was added 2a (2 mmol), and the whole mixture was stirred for 2 h at room temperature. To the reaction mixture was added satd aq (NH4)2CO3, and the mixture was extracted with Et2O (10 mL 3). The combined organic layers were washed with satd aq NaCl, dried over Na2SO4, and concentrated under reduced pressure. The resultant was analyzed by 31P NMR to find that 1a and 2a were obtained in 97:3 ratio. The desired 1a was obtained in 96percent yield after purification by silica gel column chromatography (hexane/AcOEt = 5:1) (Table 1, entry 1).
Reference: [1] Synthesis, 2011, # 24, p. 4091 - 4098
[2] Tetrahedron Letters, 2015, vol. 56, # 7, p. 918 - 920
[3] Tetrahedron, 2011, vol. 67, # 32, p. 5825 - 5831
  • 2
  • [ 28987-79-3 ]
  • [ 6224-63-1 ]
Reference: [1] Journal of the American Chemical Society, 1985, vol. 107, # 7, p. 2033 - 2046
[2] Journal of the Chemical Society, 1937, p. 527,530
  • 3
  • [ 373623-33-7 ]
  • [ 6224-63-1 ]
Reference: [1] Synlett, 2006, # 6, p. 954 - 956
  • 4
  • [ 591-17-3 ]
  • [ 6224-63-1 ]
Reference: [1] Canadian Journal of Chemistry, 1982, vol. 60, p. 716 - 722
  • 5
  • [ 119821-88-4 ]
  • [ 119821-85-1 ]
  • [ 6224-63-1 ]
Reference: [1] Polyhedron, 1989, vol. 8, p. 167 - 174
  • 6
  • [ 119821-88-4 ]
  • [ 119821-85-1 ]
  • [ 6224-63-1 ]
Reference: [1] Polyhedron, 1989, vol. 8, p. 167 - 174
  • 7
  • [ 108-41-8 ]
  • [ 6224-63-1 ]
Reference: [1] Journal of Organometallic Chemistry, 1975, vol. 91, p. 105 - 115
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