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[ CAS No. 61563-43-7 ] {[proInfo.proName]}

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Chemical Structure| 61563-43-7
Chemical Structure| 61563-43-7
Structure of 61563-43-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 61563-43-7 ]

CAS No. :61563-43-7 MDL No. :MFCD06738935
Formula : C10H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VMNZQPRIUSJCOH-UHFFFAOYSA-N
M.W :173.17 Pubchem ID :21393830
Synonyms :

Calculated chemistry of [ 61563-43-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.7
TPSA : 50.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.623 mg/ml ; 0.0036 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.875 mg/ml ; 0.00505 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.147 mg/ml ; 0.000851 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 61563-43-7 ]

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

Application In Synthesis of [ 61563-43-7 ]

* 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 [ 61563-43-7 ]
  • Downstream synthetic route of [ 61563-43-7 ]

[ 61563-43-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 362606-11-9 ]
  • [ 61563-43-7 ]
Reference: [1] Journal of the American Chemical Society, 1939, vol. 61, p. 183
  • 2
  • [ 63927-22-0 ]
  • [ 61563-43-7 ]
Reference: [1] Journal of the American Chemical Society, 1939, vol. 61, p. 183
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