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[ CAS No. 16727-43-8 ] {[proInfo.proName]}

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Chemical Structure| 16727-43-8
Chemical Structure| 16727-43-8
Structure of 16727-43-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16727-43-8 ]

CAS No. :16727-43-8 MDL No. :MFCD00075582
Formula : C8H9NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :SDJQZCSCHUIITF-UHFFFAOYSA-N
M.W : 183.16 Pubchem ID :853178
Synonyms :

Calculated chemistry of [ 16727-43-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.18
TPSA : 68.65 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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : -0.78
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 0.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.74
Solubility : 3.31 mg/ml ; 0.0181 mol/l
Class : Very soluble
Log S (Ali) : -2.02
Solubility : 1.75 mg/ml ; 0.00955 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.65
Solubility : 4.06 mg/ml ; 0.0222 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 16727-43-8 ]

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 [ 16727-43-8 ]

* 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 [ 16727-43-8 ]
  • Downstream synthetic route of [ 16727-43-8 ]

[ 16727-43-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 67-56-1 ]
  • [ 38496-18-3 ]
  • [ 65515-33-5 ]
  • [ 16727-43-8 ]
  • [ 503000-87-1 ]
Reference: [1] Synlett, 2011, # 2, p. 203 - 206
  • 2
  • [ 67-56-1 ]
  • [ 38496-18-3 ]
  • [ 65515-33-5 ]
  • [ 16727-43-8 ]
  • [ 503000-87-1 ]
Reference: [1] Synlett, 2011, # 2, p. 203 - 206
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