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Chemistry
Heterocyclic Building Blocks
Indoles
Methyl 6-bromo-1-methyl-1H-indole-4-carboxylate
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Indoles
Bromides Esters

[ CAS No. 1090903-89-1 ]

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1090903-89-1
Chemical Structure| 1090903-89-1
Chemical Structure| 1090903-89-1
Structure of 1090903-89-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1090903-89-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1090903-89-1 ]

SDS Specification
Alternatived Products of [ 1090903-89-1 ]

Product Details of [ 1090903-89-1 ]

CAS No. :1090903-89-1 MDL No. :MFCD28641837
Formula : C11H10BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XKKFXYZBTHKXGB-UHFFFAOYSA-N
M.W :268.11 Pubchem ID :59497608
Synonyms :

Calculated chemistry of [ 1090903-89-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.18
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.18
TPSA : 31.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.67
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.73
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.103 mg/ml ; 0.000385 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.385 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.045 mg/ml ; 0.000168 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.9

Safety of [ 1090903-89-1 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302-H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1090903-89-1 ]

* 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.

  • Downstream synthetic route of [ 1090903-89-1 ]

[ 1090903-89-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 107650-22-6 ]
  • [ 74-88-4 ]
  • [ 1090903-89-1 ]
YieldReaction ConditionsOperation in experiment
With sodium hydride In N,N-dimethyl-formamide at 0 - 20℃; for 3h; 1.1 Step one The compound 3 a (1 g, 3.94 mmol) dissolved in DMF (10 ml) in, adding Mel (2.23 g, 15 . 74 mmol), in 0 °C in batches under the adding NaH (268 mg, 6 . 70 mmol), stirring at room temperature after adding the restoration 3 h. TLC detection after the reaction is complete, water and ethyl acetate extraction, the combined organic phase, saturated salt water washing, dried with anhydrous sodium sulfate, turns on lathe does get the crude product 1.15 g directly cast a step
With potassium carbonate In acetonitrile for 12h; Reflux;
Reference： [1]Current Patent Assignee: NANKAI UNIVERSITY - CN108017569, 2018, A Location in patent: Paragraph 0035; 0037-0038
[2]Wang, Cheng; Qu, Lailiang; Li, Shang; Yin, Fucheng; Ji, Limei; Peng, Wan; Luo, Heng; Lu, Dehua; Liu, Xingchen; Chen, Xinye; Kong, Lingyi; Wang, Xiaobing [Journal of Medicinal Chemistry, 2021, vol. 64, # 17, p. 12630 - 12650]

Tags: 1090903-89-1 synthesis path| 1090903-89-1 SDS| 1090903-89-1 COA| 1090903-89-1 purity| 1090903-89-1 application| 1090903-89-1 NMR| 1090903-89-1 COA| 1090903-89-1 structure

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