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[ CAS No. 2469-99-0 ] {[proInfo.proName]}

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Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 2469-99-0
Chemical Structure| 2469-99-0
Structure of 2469-99-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2469-99-0 ]

CAS No. :2469-99-0 MDL No. :MFCD05861381
Formula : C4H5NO Boiling Point : -
Linear Structure Formula :- InChI Key :OPXYNEYEDHAXOM-UHFFFAOYSA-N
M.W : 83.09 Pubchem ID :75579
Synonyms :

Calculated chemistry of [ 2469-99-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 21.29
TPSA : 40.86 ?2

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) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.66
Log Po/w (XLOGP3) : -0.17
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : -0.43
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 0.16

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.18
Solubility : 54.6 mg/ml ; 0.658 mol/l
Class : Very soluble
Log S (Ali) : -0.23
Solubility : 48.6 mg/ml ; 0.585 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.59
Solubility : 21.2 mg/ml ; 0.255 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 2469-99-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P301+P310-P302+P350-P305+P351+P338-P310 UN#:3276
Hazard Statements:H301-H310-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2469-99-0 ]

* 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 [ 2469-99-0 ]

[ 2469-99-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 2257-52-5 ]
  • [ 2469-99-0 ]
  • [ 1124-16-9 ]
YieldReaction ConditionsOperation in experiment
With acetic acid; In ethanol;Reflux; General procedure: In a 250 mL RBF, 3-aminobut-2-enenitrile (2.0 g, 0.24 mole) was added to a stirred solution of cyclohexyl hydrazine hydrochloride (4.0 g, 0.026 mole) and acetic acid (0.1 mL) in ethanol (60 mL). The reaction was refluxed for 6 h. Crude was evaporated and loaded on column to elute out product at 40percent ethyl acetate in hexane. (1.74 g, 40percent)
  • 2
  • [ 2469-99-0 ]
  • [ 371-14-2 ]
  • [ 76606-39-8 ]
YieldReaction ConditionsOperation in experiment
100% With acetic acid; In ethanol;Reflux; General procedure: A solution of (4-fluorophenyl)hydrazine (HCl salt, 802 mg, 5.8 mmol) and 3-oxo-butyronitrile (500 mg, 5.8 mmol) in EtOHIAcOH (10 mL/0.2 mL) was stirred at refluxing overnight. The reaction solution was concentrated in vacuum to give crode 2-(4-fluorophenyl)-5-methyl-2H-pyrazol-3-ylamine (1.1 g, yield:quantitative) as a yellow solid which was used for the next step without any purification. ‘H NMR (400 MHz,DMSO-d6): = 7.6-7.64 (m, 2H), 7.45 (t, J= 8.8 Hz, 1H), 5.66 (s, 1H), 2.24 (s, 3H).
  • 3
  • [ 2469-99-0 ]
  • [ 823-85-8 ]
  • [ 76606-39-8 ]
YieldReaction ConditionsOperation in experiment
In ethanol; at 85℃; for 18h; Weighing 0.22 μM of sodium cyanide (2.2 equiv) in 250 ml three-neck bottle in, under ice bath by adding 110 ml THF, then adding 0.1 μM 1 a (1 equiv) and 0.1 μM 1 d (1 equiv), 65 C reflow 12 h. After the reaction, under the ice, with a certain amount of reaction water quenching, adjusting solution PH value to 4 - 5, ethyl acetate extraction, the organic phase is dried with anhydrous sodium sulfate, and steaming and get products 2 ad. 250 Ml three-neck bottle is added to the product of the 1st step 2 ad, 100 ml ethanol and 0.9 μM 2 e, 85 C reflow 18 h. Stopping the reaction, steaming and out ethanol, saturated sodium hydroxide solution to adjust the residue for the PH in 9 - 10. DCM extraction, the organic phase is dried with anhydrous sodium sulfate, and steaming and, column chromatography purification (dichloromethane: ethyl acetate=20:1) to obtain the product B1.
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