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[ CAS No. 31930-36-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 31930-36-6
Chemical Structure| 31930-36-6
Chemical Structure| 31930-36-6
Structure of 31930-36-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 31930-36-6 ]

CAS No. :31930-36-6 MDL No. :MFCD00209584
Formula : C5H7IO2 Boiling Point : -
Linear Structure Formula :- InChI Key :AELYFQSZXFFNGP-ARJAWSKDSA-N
M.W : 226.01 Pubchem ID :643843
Synonyms :

Calculated chemistry of [ 31930-36-6 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.92
TPSA : 26.3 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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 1.52
Log Po/w (SILICOS-IT) : 1.45
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.04
Solubility : 2.04 mg/ml ; 0.00902 mol/l
Class : Soluble
Log S (Ali) : -1.75
Solubility : 3.99 mg/ml ; 0.0176 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.41
Solubility : 8.81 mg/ml ; 0.039 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 31930-36-6 ]

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 [ 31930-36-6 ]

* 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 [ 31930-36-6 ]
  • Downstream synthetic route of [ 31930-36-6 ]

[ 31930-36-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 31930-36-6 ]
  • [ 3173-53-3 ]
  • [ 1631-25-0 ]
Reference: [1] Chemical Communications, 2005, # 36, p. 4554 - 4556
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