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[ CAS No. 80-68-2 ] {[proInfo.proName]}

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Chemical Structure| 80-68-2
Chemical Structure| 80-68-2
Structure of 80-68-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 80-68-2 ]

CAS No. :80-68-2 MDL No. :MFCD00063722
Formula : C4H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 119.12 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 80-68-2 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 26.98
TPSA : 83.55 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) : -9.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.33
Log Po/w (XLOGP3) : -2.94
Log Po/w (WLOGP) : -1.22
Log Po/w (MLOGP) : -3.46
Log Po/w (SILICOS-IT) : -1.36
Consensus Log Po/w : -1.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.41
Solubility : 3030.0 mg/ml ; 25.4 mol/l
Class : Highly soluble
Log S (Ali) : 1.75
Solubility : 6620.0 mg/ml ; 55.6 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.25
Solubility : 2100.0 mg/ml ; 17.6 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 80-68-2 ]

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 [ 80-68-2 ]

* 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 [ 80-68-2 ]

[ 80-68-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 80-68-2 ]
  • [ 77-78-1 ]
  • [ 107-43-7 ]
Reference: [1] Journal of Biological Chemistry, 1940, vol. 133, p. 110
[2] Journal of Biological Chemistry, 1941, vol. 140, p. 849
  • 2
  • [ 80-68-2 ]
  • [ 623-11-0 ]
  • [ 107-43-7 ]
Reference: [1] Journal of Biological Chemistry, 1941, vol. 140, p. 849
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