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[ CAS No. 23709-47-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 23709-47-9
Chemical Structure| 23709-47-9
Structure of 23709-47-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23709-47-9 ]

CAS No. :23709-47-9 MDL No. :MFCD08272225
Formula : C7H5N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DTLVPICXPRRMOQ-UHFFFAOYSA-N
M.W : 163.13 Pubchem ID :13295896
Synonyms :

Calculated chemistry of [ 23709-47-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.92
TPSA : 74.5 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.84
Log Po/w (XLOGP3) : 1.14
Log Po/w (WLOGP) : 1.47
Log Po/w (MLOGP) : 0.71
Log Po/w (SILICOS-IT) : -0.16
Consensus Log Po/w : 0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.43 mg/ml ; 0.00874 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.82 mg/ml ; 0.00503 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.28
Solubility : 0.852 mg/ml ; 0.00522 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 23709-47-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310-P305+P351+P338 UN#:2811
Hazard Statements:H301-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 23709-47-9 ]

* 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 [ 23709-47-9 ]

[ 23709-47-9 ] Synthesis Path-Downstream   1~21

  • 4
  • [ 23709-47-9 ]
  • [ 105-36-2 ]
  • 7-ethoxycarbonylmethyl-3-nitro-1H-pyrrolo<2,3-b>pyridinium bromide [ No CAS ]
  • 6
  • [ 23709-47-9 ]
  • BrCH2CH2-halide [ No CAS ]
  • [ 110231-04-4 ]
  • 7
  • [ 23709-47-9 ]
  • CH2(OH)CH(OH)CH2-halide [ No CAS ]
  • [ 110231-02-2 ]
  • 8
  • [ 23709-47-9 ]
  • EtOCOCH2-halide [ No CAS ]
  • [ 127988-45-8 ]
  • 9
  • [ 23709-47-9 ]
  • [ 110231-03-3 ]
  • 10
  • [ 23709-47-9 ]
  • [ 110231-00-0 ]
  • 11
  • [ 23709-47-9 ]
  • [ 110255-15-7 ]
  • 12
  • [ 23709-47-9 ]
  • [ 110231-01-1 ]
  • 13
  • [ 23709-47-9 ]
  • [ 637-59-2 ]
  • [ 1262643-19-5 ]
  • 14
  • [ 23709-47-9 ]
  • [ 637-59-2 ]
  • [ 1262643-66-2 ]
  • 15
  • [ 23709-47-9 ]
  • [ 74-88-4 ]
  • [ 95306-59-5 ]
YieldReaction ConditionsOperation in experiment
69% Sodium hydride (236 mg, 60%, 5.9 mmol) was added to a solution of compound <strong>[23709-47-9]3-nitro-7-azaidole</strong> (800 mg, 4.9 mmol) in THF (20 mL) and DMF (10 mL) at 0 C. After stirring for 30 min, iodomethane (837 mg, 5.9 mmol) was added, and the reaction was stirred overnight at rt. The reaction was diluted with water (40 mL), and the precipitate was collected by filtration to give 600 mg (69%) of the title compound as a white solid. 1H NMR (400 MHz, DMSO-d6): delta 3.94 (3H, s), 7.48 (1H, dd, J=4.4, 8.4 Hz), 8.46 (1H, dd, J=2.4, 8.0 Hz), 8.50 (1H, dd, J=2.0, 4.8 Hz), 8.94 (1H, s).
  • 16
  • [ 23709-47-9 ]
  • [ 1613516-54-3 ]
  • 17
  • [ 23709-47-9 ]
  • [ 1613516-55-4 ]
  • 18
  • [ 23709-47-9 ]
  • [ 24424-99-5 ]
  • C12H13N3O4 [ No CAS ]
  • 19
  • [ 23709-47-9 ]
  • C16H19N3O5 [ No CAS ]
  • C16H19N3O5 [ No CAS ]
  • 20
  • [ 23709-47-9 ]
  • C16H19N3O5 [ No CAS ]
  • C16H19N3O5 [ No CAS ]
  • 21
  • [ 23709-47-9 ]
  • [ 1711-06-4 ]
  • (3-nitro-1H-pyrrolo[2,3-b]pyridin-1-yl)(m-tolyl)methanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% With triethylamine; In dichloromethane; at 0 - 20℃; for 4.0h; General procedure: To a cooled (0 C) suspension of 1a-h20-26 (0.56 mmol) in anhydrousCH2Cl2 (2 mL), 0.72 mmol Et3N and 1.67 mmol of the appropriatechloride were added. The mixture was stirred at 0 C for 2 h and then atroom temperature for an additional 2 h. The solvent was evaporated,cold water was added, and the mixture was neutralized with 0.5 NNaOH. The reaction mixture was extracted with CH2Cl2 (3×15 mL),the solvent was dried over sodium sulfate, evaporated in vacuo, and thefinal compounds were purified by crystallization from ethanol (2a-i,3a,b,e, and 4b) or by column chromatography using cyclohexane/ethylacetate in different ratios: 1:1 (3d), 2:1 (3c and 4a), 3:1 (2l, 4b, 5a and5e), 5:1 (5c), or 6:1 (5b and 5d) as eluents
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