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[ CAS No. 102308-32-7 ] {[proInfo.proName]}

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Chemical Structure| 102308-32-7
Chemical Structure| 102308-32-7
Structure of 102308-32-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 102308-32-7 ]

CAS No. :102308-32-7 MDL No. :MFCD00209557
Formula : C11H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :PNJXYVJNOCLJLJ-MRVPVSSYSA-N
M.W : 229.27 Pubchem ID :179824
Synonyms :

Calculated chemistry of [ 102308-32-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.72
TPSA : 55.84 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) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 5.25 mg/ml ; 0.0229 mol/l
Class : Very soluble
Log S (Ali) : -1.78
Solubility : 3.78 mg/ml ; 0.0165 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.18
Solubility : 15.3 mg/ml ; 0.0667 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.18

Safety of [ 102308-32-7 ]

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 [ 102308-32-7 ]

* 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 [ 102308-32-7 ]
  • Downstream synthetic route of [ 102308-32-7 ]

[ 102308-32-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 102308-32-7 ]
  • [ 108149-63-9 ]
Reference: [1] Journal of Organic Chemistry, 1987, vol. 52, # 12, p. 2361 - 2364
[2] Synthesis, 1997, # 5, p. 527 - 529
[3] Organic Syntheses, 2000, vol. 77, p. 64 - 64
[4] Chemical Communications, 1999, # 16, p. 1599 - 1600
[5] European Journal of Organic Chemistry, 2002, # 7, p. 1323 - 1336
  • 2
  • [ 765-13-9 ]
  • [ 102308-32-7 ]
  • [ 108149-63-9 ]
  • [ 115464-03-4 ]
  • [ 115464-04-5 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 45, p. 9257 - 9263
  • 3
  • [ 102308-32-7 ]
  • [ 536-74-3 ]
  • [ 108149-63-9 ]
  • [ 154437-24-8 ]
  • [ 154437-23-7 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 45, p. 9257 - 9263
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