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[ CAS No. 77474-33-0 ] {[proInfo.proName]}

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Chemical Structure| 77474-33-0
Chemical Structure| 77474-33-0
Structure of 77474-33-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 77474-33-0 ]

CAS No. :77474-33-0 MDL No. :MFCD09757470
Formula : C11H9NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :JUQPPCMGDXBUFQ-UHFFFAOYSA-N
M.W : 219.19 Pubchem ID :13223157
Synonyms :

Calculated chemistry of [ 77474-33-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 58.02
TPSA : 79.39 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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 0.14
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 1.04 mg/ml ; 0.00475 mol/l
Class : Soluble
Log S (Ali) : -2.53
Solubility : 0.653 mg/ml ; 0.00298 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.167 mg/ml ; 0.000764 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 77474-33-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 77474-33-0 ]

* 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 [ 77474-33-0 ]
  • Downstream synthetic route of [ 77474-33-0 ]

[ 77474-33-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 77474-23-8 ]
  • [ 77474-33-0 ]
Reference: [1] Patent: US2005/209274, 2005, A1, . Location in patent: Page/Page column 31
  • 2
  • [ 42465-53-2 ]
  • [ 77474-33-0 ]
Reference: [1] Synthesis, 1984, # 2, p. 150 - 152
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