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[ CAS No. 20877-81-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 20877-81-0
Chemical Structure| 20877-81-0
Chemical Structure| 20877-81-0
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Product Details of [ 20877-81-0 ]

CAS No. :20877-81-0 MDL No. :MFCD00797331
Formula : C9H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :KJBDXWPWJNDBOS-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :10487522
Synonyms :

Calculated chemistry of [ 20877-81-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.07
TPSA : 63.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.744 mg/ml ; 0.0042 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 0.872 mg/ml ; 0.00492 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0522 mg/ml ; 0.000294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.63

Safety of [ 20877-81-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P312-P304+P340-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335-H302-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 20877-81-0 ]

* 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 [ 20877-81-0 ]
  • Downstream synthetic route of [ 20877-81-0 ]

[ 20877-81-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 118-29-6 ]
  • [ 20877-81-0 ]
  • [ 60-29-7 ]
  • [ 88-96-0 ]
Reference: [1] Patent: US5985872, 1999, A,
  • 2
  • [ 20877-81-0 ]
  • [ 124-41-4 ]
  • [ 18595-13-6 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 2, p. 563 - 578
  • 3
  • [ 20877-81-0 ]
  • [ 573692-58-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 10, p. 2817 - 2822
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