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[ CAS No. 942-24-5 ] {[proInfo.proName]}

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Chemical Structure| 942-24-5
Chemical Structure| 942-24-5
Structure of 942-24-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 942-24-5 ]

CAS No. :942-24-5 MDL No. :MFCD00189407
Formula : C10H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QXAUTQFAWKKNLM-UHFFFAOYSA-N
M.W : 175.18 Pubchem ID :589098
Synonyms :

Calculated chemistry of [ 942-24-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.58
TPSA : 42.09 ?2

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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.299 mg/ml ; 0.00171 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.252 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0772 mg/ml ; 0.000441 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 942-24-5 ]

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:

Applications of [ 942-24-5 ]

Methyl indole-3-carboxylate (CAS: 942-24-5) can be used in the preparation of Indole-3-carbinol (CAS: 700-06-1). ndole-3-carbinol (I3C) suppresses NF-κB activity while acting as an agonist for the Aryl hydrocarbon receptor (AhR) and inhibiting WWP1 (WW domain-containing ubiquitin E3 ligase 1).

Application In Synthesis of [ 942-24-5 ]

* 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 [ 942-24-5 ]
  • Downstream synthetic route of [ 942-24-5 ]

[ 942-24-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 942-24-5 ]
  • [ 89245-35-2 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1985, vol. 33, # 9, p. 3696 - 3708
  • 2
  • [ 942-24-5 ]
  • [ 226883-79-0 ]
Reference: [1] Pharmazie, 2002, vol. 57, # 4, p. 238 - 242
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