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[ CAS No. 10242-01-0 ] {[proInfo.proName]}

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Chemical Structure| 10242-01-0
Chemical Structure| 10242-01-0
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Product Details of [ 10242-01-0 ]

CAS No. :10242-01-0 MDL No. :MFCD03265451
Formula : C10H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :RVVSEZGJCOAUED-UHFFFAOYSA-N
M.W : 191.18 Pubchem ID :259191
Synonyms :

Calculated chemistry of [ 10242-01-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.75
TPSA : 62.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.476 mg/ml ; 0.00249 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.244 mg/ml ; 0.00128 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.312 mg/ml ; 0.00163 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 10242-01-0 ]

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:

Application In Synthesis of [ 10242-01-0 ]

* 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 [ 10242-01-0 ]
  • Downstream synthetic route of [ 10242-01-0 ]

[ 10242-01-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1006-94-6 ]
  • [ 124-38-9 ]
  • [ 10242-01-0 ]
YieldReaction ConditionsOperation in experiment
92% With lithium tert-butoxide In N,N-dimethyl-formamide at 100℃; for 24 h; General procedure: In a dried two-necked test tube was charged with LiOtBu (160 mg, 2.00 mmol) and indole 1a (23.4 mg, 0.4 mmol). The reaction vessel was evacuated under high vacuum and the atmosphere was replace with a balloon of CO2. Then DMF (2 mL) was added and the mixture was stirred for 24 h at 100°C. Then the result mixture was cooled and carefully quenched with a solution of HCl (2 N) and extracted with EtOAc (5x). The combined organic layers were washed with water (2x), brine (1x) and dry over MgSO4. The dried organics were concentrated under reduce pressure and the residue was purified by preparative TLC (hexane:acetone = 1:1) to afford the desired product 2a (153.0 mg, 95percent) as a white solid.
Reference: [1] Organic Letters, 2012, vol. 14, # 20, p. 5326 - 5329,4
[2] Heterocycles, 2015, vol. 90, # 2, p. 1196 - 1204
  • 2
  • [ 1051967-68-0 ]
  • [ 10242-01-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 17, p. 7293 - 7316
[2] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 14, p. 3844 - 3847
[3] Patent: US2009/258876, 2009, A1, . Location in patent: Page/Page column 11
[4] Patent: EP2108649, 2009, A1, . Location in patent: Page/Page column 17
[5] Russian Journal of General Chemistry, 2017, vol. 87, # 12, p. 3006 - 3016
[6] Patent: WO2009/125923, 2009, A2, . Location in patent: Page/Page column 30
  • 3
  • [ 1006-94-6 ]
  • [ 10242-01-0 ]
Reference: [1] Patent: US4940703, 1990, A,
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 17, p. 7293 - 7316
[3] Russian Journal of General Chemistry, 2017, vol. 87, # 12, p. 3006 - 3016
[4] Patent: WO2009/125923, 2009, A2,
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