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[ CAS No. 2014-58-6 ] {[proInfo.proName]}

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Chemical Structure| 2014-58-6
Chemical Structure| 2014-58-6
Structure of 2014-58-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2014-58-6 ]

CAS No. :2014-58-6 MDL No. :MFCD13213194
Formula : C12H24N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :IWENLYKHSZCPRD-UHFFFAOYSA-N
M.W : 244.33 Pubchem ID :895
Synonyms :

Calculated chemistry of [ 2014-58-6 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 12
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 67.28
TPSA : 92.42 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) : -9.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : -2.11
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 0.7

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.77
Solubility : 1430.0 mg/ml ; 5.84 mol/l
Class : Highly soluble
Log S (Ali) : 0.7
Solubility : 1220.0 mg/ml ; 4.98 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.274 mg/ml ; 0.00112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.7

Safety of [ 2014-58-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2014-58-6 ]

* 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 [ 2014-58-6 ]
  • Downstream synthetic route of [ 2014-58-6 ]

[ 2014-58-6 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 2899-61-8 ]
  • [ 2014-58-6 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 21, p. 9169 - 9174
  • 2
  • [ 49701-55-5 ]
  • [ 2014-58-6 ]
Reference: [1] Faserforsch. Textiltech., 1954, vol. 5, p. 145,153
[2] Chemische Berichte, 1957, vol. 90, p. 320,328
[3] Faserforsch. Textiltech., 1954, vol. 5, p. 145,153
[4] Chemische Berichte, 1957, vol. 90, p. 320,328
  • 3
  • [ 60-32-2 ]
  • [ 2014-58-6 ]
Reference: [1] Faserforsch. Textiltech., 1954, vol. 5, p. 145,153
[2] Chemische Berichte, 1957, vol. 90, p. 320,328
  • 4
  • [ 220933-96-0 ]
  • [ 2014-58-6 ]
Reference: [1] Faserforsch. Textiltech., 1954, vol. 5, p. 145,151
  • 5
  • [ 148533-77-1 ]
  • [ 2014-58-6 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1952, vol. 71, p. 379,383
  • 6
  • [ 4644-75-1 ]
  • [ 2014-58-6 ]
Reference: [1] Faserforsch. Textiltech., 1954, vol. 5, p. 145,153
  • 7
  • [ 1947-00-8 ]
  • [ 2014-58-6 ]
Reference: [1] Chemische Berichte, 1957, vol. 90, p. 320,328
  • 8
  • [ 124158-33-4 ]
  • [ 2014-58-6 ]
Reference: [1] Faserforsch. Textiltech., 1954, vol. 5, p. 145,153
  • 9
  • [ 4443-26-9 ]
  • [ 2014-58-6 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1952, vol. 71, p. 379,383
  • 10
  • [ 31968-60-2 ]
  • [ 2014-58-6 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1952, vol. 71, p. 379,383
  • 11
  • [ 60-32-2 ]
  • [ 5834-64-0 ]
  • [ 2014-58-6 ]
  • [ 5776-78-3 ]
Reference: [1] Journal of Molecular Catalysis B: Enzymatic, 2010, vol. 64, # 1-2, p. 81 - 88
  • 12
  • [ 56403-09-9 ]
  • [ 2014-58-6 ]
Reference: [1] Journal of Biological Chemistry, 2010, vol. 285, # 2, p. 1239 - 1248
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