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[ CAS No. 29269-17-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 29269-17-8
Chemical Structure| 29269-17-8
Structure of 29269-17-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29269-17-8 ]

CAS No. :29269-17-8 MDL No. :MFCD07369992
Formula : C12H21O6P Boiling Point : -
Linear Structure Formula :- InChI Key :GCGYESORUFVNSP-UHFFFAOYSA-N
M.W : 292.27 Pubchem ID :25419069
Synonyms :

Calculated chemistry of [ 29269-17-8 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 12
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.63
TPSA : 92.49 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.33
Log Po/w (XLOGP3) : -0.59
Log Po/w (WLOGP) : 1.16
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.49
Solubility : 94.9 mg/ml ; 0.325 mol/l
Class : Very soluble
Log S (Ali) : -0.88
Solubility : 38.4 mg/ml ; 0.131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.64
Solubility : 0.666 mg/ml ; 0.00228 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.25

Safety of [ 29269-17-8 ]

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 [ 29269-17-8 ]

* 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 [ 29269-17-8 ]
  • Downstream synthetic route of [ 29269-17-8 ]

[ 29269-17-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 67-56-1 ]
  • [ 51805-45-9 ]
  • [ 29269-17-8 ]
YieldReaction ConditionsOperation in experiment
98% at 4 - 20℃; Tris(2-carboxyethyl)phosphine hydrochloride (TCEP ) (7.0 g, 24.42 mmol) was co- evaporated with EtOH (2 x 100 ml), dissolved in CH3OH (200 ml) at 4 °C, and then thionyl chloride (9.0 ml ., 122.29 mmol) was added. The resulting mixture was stirred for at RT overnight, concentrated, and dried over vacuum to provide the title compound (7.0 g, 98percent yield), ESI MS m//+ 293.2 (M + H).
Reference: [1] Patent: WO2015/28850, 2015, A1, . Location in patent: Page/Page column 81
  • 2
  • [ 67-56-1 ]
  • [ 5961-85-3 ]
  • [ 29269-17-8 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 14, p. 4757 - 4760
  • 3
  • [ 67-56-1 ]
  • [ 4023-53-4 ]
  • [ 29269-17-8 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1978, vol. 48, p. 1411 - 1413[2] Zhurnal Obshchei Khimii, 1978, vol. 48, p. 1540 - 1542
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