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

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3d Animation Molecule Structure of 62327-21-3
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 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 ]

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 Ų

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.

  • Upstream synthesis route of [ 62327-21-3 ]
  • Downstream synthetic route of [ 62327-21-3 ]

[ 62327-21-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5927-18-4 ]
  • [ 865-47-4 ]
  • [ 62327-21-3 ]
Reference: [1] Patent: WO2009/81195, 2009, A1, . Location in patent: Page/Page column 29; 161-162
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