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[ CAS No. 40800-65-5 ] {[proInfo.proName]}

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Chemical Structure| 40800-65-5
Chemical Structure| 40800-65-5
Structure of 40800-65-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 40800-65-5 ]

CAS No. :40800-65-5 MDL No. :MFCD03788450
Formula : C10H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JUKRQDBAJXYXIR-UHFFFAOYSA-N
M.W : 179.22 Pubchem ID :282796
Synonyms :

Calculated chemistry of [ 40800-65-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.9
TPSA : 52.32 Ų

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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.726 mg/ml ; 0.00405 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.292 mg/ml ; 0.00163 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.9
Solubility : 0.223 mg/ml ; 0.00124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 40800-65-5 ]

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:

Application In Synthesis of [ 40800-65-5 ]

* 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 [ 40800-65-5 ]
  • Downstream synthetic route of [ 40800-65-5 ]

[ 40800-65-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 40800-65-5 ]
  • [ 108-24-7 ]
  • [ 192944-51-7 ]
  • [ 192944-50-6 ]
YieldReaction ConditionsOperation in experiment
31%
Stage #1: With potassium acetate In chloroform for 1 h;
Stage #2: With 18-crown-6 ether; isopentyl nitrite In chloroform for 21 h; Reflux
Step 4-1-2
Ethyl 1H-indazole-5-carboxylate
Ethyl 4-amino-3-methylbenzoate (12.6 g, 70.0 mmol) prepared in the Step 4-1-1 and potassium acetate (7.20 g, 73.5 mmol) were suspended in chloroform (70 ml).
Acetic anhydride (14.3 g, 140 mmol) was added to the suspension, and the mixture was stirred for one hour.
To the mixture, 18-crown-6 (3.70 g, 14.0 mmol) and isoamyl nitrite (18.9 g, 161 mmol) were added, and the resulting mixture was heated under reflux for 21 hours.
After being allowed to cool, under an ice cooling the mixture was rendered faintly alkaline with a saturated sodium bicarbonate solution and a 25percent ammonia water.
The faintly alkalified mixture was subjected to extraction with chloroform, and the extract was dried over anhydrous magnesium sulfate and then concentrated.
The concentrate was purified by silica gel column chromatography (n-hexane:ethyl acetate=1:1) to give the title compound (4.06 g, 31percent) as a light-brown powder and ethyl 1-acetyl-1H-indazole-5-carboxylate.
The resulting ethyl 1-acetyl-1H-indazole-5-carboxylate was stirred in a mixture of concentrated hydrochloric acid (15 ml), water (15 ml) and ethanol (30 ml) for 15 hours at a room temperature.
Reference: [1] Patent: US2013/79306, 2013, A1, . Location in patent: Paragraph 0284; 0285;0286;0287; 0288
  • 2
  • [ 40800-65-5 ]
  • [ 192944-51-7 ]
Reference: [1] Patent: US2013/79306, 2013, A1,
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