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[ CAS No. 176504-88-4 ] {[proInfo.proName]}

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Chemical Structure| 176504-88-4
Chemical Structure| 176504-88-4
Structure of 176504-88-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 176504-88-4 ]

CAS No. :176504-88-4 MDL No. :MFCD11113188
Formula : C12H23NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :NDACBWZNPPVOJB-MRVPVSSYSA-N
M.W : 245.32 Pubchem ID :10977721
Synonyms :

Calculated chemistry of [ 176504-88-4 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.34
TPSA : 64.63 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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.76
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 2.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.702 mg/ml ; 0.00286 mol/l
Class : Soluble
Log S (Ali) : -3.62
Solubility : 0.0593 mg/ml ; 0.000242 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.65 mg/ml ; 0.00671 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.02

Safety of [ 176504-88-4 ]

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 [ 176504-88-4 ]

* 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.

  • Upstream synthesis route of [ 176504-88-4 ]
  • Downstream synthetic route of [ 176504-88-4 ]

[ 176504-88-4 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 335628-21-2 ]
  • [ 176504-88-4 ]
Reference: [1] Organic letters, 2001, vol. 3, # 6, p. 897 - 899
[2] Organic letters, 2001, vol. 3, # 6, p. 897 - 899
  • 2
  • [ 24424-99-5 ]
  • [ 63038-26-6 ]
  • [ 176504-88-4 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 4, p. 1188 - 1197
  • 3
  • [ 335627-81-1 ]
  • [ 176504-88-4 ]
Reference: [1] Organic letters, 2001, vol. 3, # 6, p. 897 - 899
[2] Organic letters, 2001, vol. 3, # 6, p. 897 - 899
  • 4
  • [ 62965-35-9 ]
  • [ 18107-18-1 ]
  • [ 176504-88-4 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 2, p. 296 - 301
  • 5
  • [ 62965-35-9 ]
  • [ 74-88-4 ]
  • [ 176504-88-4 ]
Reference: [1] Tetrahedron Asymmetry, 1996, vol. 7, # 7, p. 2145 - 2150
  • 6
  • [ 186581-53-3 ]
  • [ 62965-35-9 ]
  • [ 176504-88-4 ]
Reference: [1] Organic letters, 2001, vol. 3, # 6, p. 897 - 899
  • 7
  • [ 186581-53-3 ]
  • [ 176504-88-4 ]
Reference: [1] Liebigs Annalen, 1995, # 7, p. 1217 - 1228
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