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[ CAS No. 18735-74-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 18735-74-5
Chemical Structure| 18735-74-5
Chemical Structure| 18735-74-5
Structure of 18735-74-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 18735-74-5 ]

CAS No. :18735-74-5 MDL No. :MFCD00275475
Formula : C11H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YABCPNYCFFUVNM-UHFFFAOYSA-N
M.W : 203.19 Pubchem ID :318533
Synonyms :

Calculated chemistry of [ 18735-74-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.86
TPSA : 63.33 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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 2.26
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 1.92

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.236 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.121 mg/ml ; 0.000594 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.0611 mg/ml ; 0.000301 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 18735-74-5 ]

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 [ 18735-74-5 ]

* 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 [ 18735-74-5 ]
  • Downstream synthetic route of [ 18735-74-5 ]

[ 18735-74-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 18735-74-5 ]
  • [ 827-43-0 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 1969
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