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[ CAS No. 13588-95-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13588-95-9
Chemical Structure| 13588-95-9
Structure of 13588-95-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13588-95-9 ]

CAS No. :13588-95-9 MDL No. :MFCD00038285
Formula : C11H22N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :MDSUKZSLOATHMH-IUCAKERBSA-N
M.W : 230.30 Pubchem ID :6993116
Synonyms :

Calculated chemistry of [ 13588-95-9 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 62.47
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) : -9.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : -2.05
Log Po/w (WLOGP) : 0.59
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 0.5
Consensus Log Po/w : 0.24

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.49
Solubility : 705.0 mg/ml ; 3.06 mol/l
Class : Highly soluble
Log S (Ali) : 0.64
Solubility : 994.0 mg/ml ; 4.32 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.05
Solubility : 20.5 mg/ml ; 0.0889 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.56

Safety of [ 13588-95-9 ]

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 [ 13588-95-9 ]

* 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 [ 13588-95-9 ]
  • Downstream synthetic route of [ 13588-95-9 ]

[ 13588-95-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 84111-39-7 ]
  • [ 13588-95-9 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1981, vol. 54, # 9, p. 2705 - 2707
  • 2
  • [ 16652-76-9 ]
  • [ 13588-95-9 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1981, vol. 54, # 9, p. 2705 - 2707
  • 3
  • [ 3190-70-3 ]
  • [ 13588-95-9 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1981, vol. 54, # 9, p. 2705 - 2707
  • 4
  • [ 7801-70-9 ]
  • [ 13588-95-9 ]
Reference: [1] Journal of Biological Chemistry, 1952, vol. 199, p. 801,808
  • 5
  • [ 4070-48-8 ]
  • [ 13588-95-9 ]
Reference: [1] Journal of Biological Chemistry, 1952, vol. 199, p. 801,808
  • 6
  • [ 76863-45-1 ]
  • [ 13588-95-9 ]
Reference: [1] Journal of Biological Chemistry, 1952, vol. 199, p. 801,808
  • 7
  • [ 72-18-4 ]
  • [ 3190-70-3 ]
  • [ 13588-95-9 ]
Reference: [1] Journal of Organic Chemistry, 1967, vol. 32, p. 3415 - 3425
  • 8
  • [ 4703-53-1 ]
  • [ 17645-49-7 ]
  • [ 13588-95-9 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1960, vol. 630, p. 37 - 46
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