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[ CAS No. 761460-04-2 ] {[proInfo.proName]}

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Chemical Structure| 761460-04-2
Chemical Structure| 761460-04-2
Structure of 761460-04-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 761460-04-2 ]

CAS No. :761460-04-2 MDL No. :MFCD23701548
Formula : C13H23NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :ZNKFBXONLAWNSJ-JTQLQIEISA-N
M.W : 273.33 Pubchem ID :11254313
Synonyms :

Calculated chemistry of [ 761460-04-2 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.85
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 73.38
TPSA : 65.07 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) : -7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.28
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 1.19
Log Po/w (MLOGP) : 0.77
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 5.5 mg/ml ; 0.0201 mol/l
Class : Very soluble
Log S (Ali) : -1.94
Solubility : 3.1 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.62
Solubility : 6.54 mg/ml ; 0.0239 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.49

Safety of [ 761460-04-2 ]

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 [ 761460-04-2 ]

* 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 [ 761460-04-2 ]
  • Downstream synthetic route of [ 761460-04-2 ]

[ 761460-04-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 761460-02-0 ]
  • [ 761460-04-2 ]
Reference: [1] Tetrahedron Asymmetry, 2004, vol. 15, # 21, p. 3407 - 3412
  • 2
  • [ 81684-84-6 ]
  • [ 761460-04-2 ]
Reference: [1] Tetrahedron Asymmetry, 2004, vol. 15, # 21, p. 3407 - 3412
  • 3
  • [ 86236-84-2 ]
  • [ 761460-04-2 ]
Reference: [1] Tetrahedron Asymmetry, 2004, vol. 15, # 21, p. 3407 - 3412
  • 4
  • [ 813433-72-6 ]
  • [ 761460-04-2 ]
Reference: [1] Tetrahedron Asymmetry, 2004, vol. 15, # 21, p. 3407 - 3412
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