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[ CAS No. 21962-45-8 ] {[proInfo.proName]}

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Chemical Structure| 21962-45-8
Chemical Structure| 21962-45-8
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Product Details of [ 21962-45-8 ]

CAS No. :21962-45-8 MDL No. :MFCD07779491
Formula : C9H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZXENVSJZOHXCKL-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :16659251
Synonyms :

Calculated chemistry of [ 21962-45-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.04
TPSA : 50.09 ?2

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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 0.47
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.12
Solubility : 1.21 mg/ml ; 0.00753 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 0.761 mg/ml ; 0.00472 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.455 mg/ml ; 0.00282 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 21962-45-8 ]

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 [ 21962-45-8 ]

* 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 [ 21962-45-8 ]
  • Downstream synthetic route of [ 21962-45-8 ]

[ 21962-45-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 21962-45-8 ]
  • [ 84102-89-6 ]
YieldReaction ConditionsOperation in experiment
61%
Stage #1: With boron tribromide In dichloromethane at -78 - 20℃; Inert atmosphere
Stage #2: With sodium hydrogencarbonate In dichloromethane		 Example 24A
4-Formyl-3-hydroxybenzonitrile
100 ml of a boron tribromide solution in dichloromethane (1 M, 100 mmol) are added dropwise to a solution of 8 g (49.64 mmol) of 4-formyl-3-methoxybenzonitrile in 80 ml of anhydrous dichloromethane at -78° C. under an argon atmosphere.
The reaction mixture is stirred at RT until the precursor has completely reacted (about 5 days).
The reaction solution is then neutralized at 0° C. with saturated sodium bicarbonate solution.
The phases are separated and the organic phase is washed with saturated sodium chloride solution, dried over magnesium sulfate and concentrated.
The residue is purified by column chromatography on silica gel (mobile phase: cyclohexane/ethyl acetate 3:1).
4.5 g (61percent of theory) of the title compound are obtained as a yellow solid.
LC-MS (method 1): Rt=1.38 min; [M-H]-=146
1H-NMR (300 MHz, CDCl3): δ=7.38 (d, 1H), 7.38 (s, 1H), 7.77 (d, 1H), 10.33 (s, 1H), 11.38 (s, 1H).
61% With boron tribromide In dichloromethane at -78 - 20℃; for 120 h; Inert atmosphere Dichloromethane (1 M, 100 mmol) of a solution of boron tribromide solution in 100 mL of anhydrous dichloromethane and 80 mL at -78 under argon atmosphere 4-formyl-3-methoxy-benzonitrile 8 g (49.64 mmol) It was added dropwise. Until the precursor to respond fully Paper (about 5 days) and the reaction mixture was stirred at room temperature. Thereafter, the reaction solution at 0 with saturated sodium bicarbonate solution And neutralized. Separating the phases and washing the organic phase with saturated sodium chloride solution, dried over magnesium sulfate And concentrated. Column chromatography on silica gel of the residue (mobile phase: cyclohexane / ethyl acetate 3: 1) determined by the It was first. The title compound 4.5 g (61percent of theory) as a yellow solid.
Reference： [1] Patent: US2010/305052, 2010, A1, . Location in patent: Page/Page column 20-21
[2] Patent: KR101614164, 2016, B1, . Location in patent: Paragraph 0328-0331
[3] Patent: US2010/136142, 2010, A1,
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