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[ CAS No. 133-37-9 ] {[proInfo.proName]}

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Chemical Structure| 133-37-9
Chemical Structure| 133-37-9
Structure of 133-37-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 133-37-9 ]

CAS No. :133-37-9 MDL No. :MFCD00071626
Formula : C4H6O6 Boiling Point : -
Linear Structure Formula :- InChI Key :FEWJPZIEWOKRBE-JCYAYHJZSA-N
M.W : 150.09 Pubchem ID :444305
Synonyms :

Calculated chemistry of [ 133-37-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 27.21
TPSA : 115.06 Ų

Pharmacokinetics

GI absorption : Low
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) : -8.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.29
Log Po/w (XLOGP3) : -1.88
Log Po/w (WLOGP) : -2.12
Log Po/w (MLOGP) : -2.18
Log Po/w (SILICOS-IT) : -1.88
Consensus Log Po/w : -1.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 0.61
Solubility : 614.0 mg/ml ; 4.09 mol/l
Class : Highly soluble
Log S (Ali) : -0.02
Solubility : 144.0 mg/ml ; 0.963 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 2.44
Solubility : 41700.0 mg/ml ; 278.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.57

Safety of [ 133-37-9 ]

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 [ 133-37-9 ]

* 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 [ 133-37-9 ]
  • Downstream synthetic route of [ 133-37-9 ]

[ 133-37-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 133-37-9 ]
  • [ 57-13-6 ]
  • [ 39828-47-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 2, p. 255 - 258
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