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[ CAS No. 1113-92-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1113-92-4
Chemical Structure| 1113-92-4
Chemical Structure| 1113-92-4
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Quality Control of [ 1113-92-4 ]

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Product Details of [ 1113-92-4 ]

CAS No. :1113-92-4 MDL No. :MFCD30589728
Formula : C13H24O4 Boiling Point : -
Linear Structure Formula :- InChI Key :IYHANSLELCOANS-UHFFFAOYSA-N
M.W : 244.33 Pubchem ID :575560
Synonyms :

Calculated chemistry of [ 1113-92-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.85
Num. rotatable bonds : 11
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.17
TPSA : 52.6 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) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.35
Log Po/w (XLOGP3) : 3.57
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 3.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.324 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (Ali) : -4.36
Solubility : 0.0107 mg/ml ; 0.0000436 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.12 mg/ml ; 0.000491 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.35

Safety of [ 1113-92-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1113-92-4 ]

* 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.

  • Downstream synthetic route of [ 1113-92-4 ]

[ 1113-92-4 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 1609-07-0 ]
  • [ 1113-92-4 ]
  • [ 100378-06-1 ]
YieldReaction ConditionsOperation in experiment
With sodium methylate
  • 2
  • [ 1113-92-4 ]
  • [ 57-13-6 ]
  • [ 2518-72-1 ]
YieldReaction ConditionsOperation in experiment
With sodium butanolate; butan-1-ol
  • 3
  • [ 504-64-3 ]
  • [ 75-03-6 ]
  • [ 2372-45-4 ]
  • [ 1113-92-4 ]
YieldReaction ConditionsOperation in experiment
(i) nBuOH, (ii) /BRN= 505934/; Multistep reaction;
YieldReaction ConditionsOperation in experiment
/BRN= 1782471/;
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