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[ CAS No. 100510-65-4 ] {[proInfo.proName]}

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Chemical Structure| 100510-65-4
Chemical Structure| 100510-65-4
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Product Details of [ 100510-65-4 ]

CAS No. :100510-65-4 MDL No. :MFCD11053509
Formula : C10H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :IWARVYFPBLDOAK-UHFFFAOYSA-N
M.W : 176.22 Pubchem ID :13589229
Synonyms :

Calculated chemistry of [ 100510-65-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.64
TPSA : 55.12 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) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 0.93
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.92
Solubility : 2.13 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (Ali) : -1.77
Solubility : 3.01 mg/ml ; 0.0171 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.0904 mg/ml ; 0.000513 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 100510-65-4 ]

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

Application In Synthesis of [ 100510-65-4 ]

* 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 [ 100510-65-4 ]
  • Downstream synthetic route of [ 100510-65-4 ]

[ 100510-65-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 100510-64-3 ]
  • [ 100510-65-4 ]
YieldReaction ConditionsOperation in experiment
427 mg With palladium 10% on activated carbon; hydrogen In ethyl acetate at 70℃; for 48 h; a) 6-Amino-3,3-dimethylindolin-2-one Palladium on activated carbon (10percent, 129 mg, 121 μιηο) was added to a solution of 3,3- dimethyl-6-nitroindolin-2-one (J.-P. Hoick et al., 1987, US4666923 Al; 500 mg, 2.42 mmol) in ethyl acetate (100 ml). The mixture was stirred at 70°C under an hydrogen atmosphere (balloon) for 48 hours. The catalyst was filtered off, washed with ethyl acetate and the solvent was evaporated. The title compound was obtained as orange powder (427 mg). 1H NMR (DMSO-D6, 400 MHz): (ppm) = 10.75 (s, 1H), 7.92-7.89 (m, 1H), 7.62-7.58 (m, 2H), 1.30 (s, 6H).
Reference: [1] Patent: US2006/258689, 2006, A1, . Location in patent: Page/Page column 35
[2] Patent: US4666923, 1987, A,
[3] Patent: US2005/277643, 2005, A1,
[4] Journal of Medicinal Chemistry, 2008, vol. 51, # 15, p. 4465 - 4475
[5] Patent: WO2014/40969, 2014, A1, . Location in patent: Page/Page column 17
  • 2
  • [ 1256633-16-5 ]
  • [ 100510-65-4 ]
Reference: [1] MedChemComm, 2013, vol. 4, # 2, p. 367 - 370
[2] Patent: WO2006/10642, 2006, A1, . Location in patent: Page/Page column 105
  • 3
  • [ 2901-13-5 ]
  • [ 100510-65-4 ]
Reference: [1] MedChemComm, 2013, vol. 4, # 2, p. 367 - 370
  • 4
  • [ 826-55-1 ]
  • [ 100510-65-4 ]
Reference: [1] MedChemComm, 2013, vol. 4, # 2, p. 367 - 370
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