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[ CAS No. 2124-31-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2124-31-4
Chemical Structure| 2124-31-4
Structure of 2124-31-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2124-31-4 ]

CAS No. :2124-31-4 MDL No. :MFCD00017246
Formula : C10H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :HUDYANRNMZDQGA-UHFFFAOYSA-N
M.W : 163.22 Pubchem ID :75037
Synonyms :

Calculated chemistry of [ 2124-31-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.84
TPSA : 20.31 ?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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 1.96
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.631 mg/ml ; 0.00386 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.14 mg/ml ; 0.00697 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.239 mg/ml ; 0.00147 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2124-31-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2124-31-4 ]

* 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 [ 2124-31-4 ]

[ 2124-31-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 179543-88-5 ]
  • [ 95-92-1 ]
  • [ 2124-31-4 ]
  • [ 858598-10-4 ]
YieldReaction ConditionsOperation in experiment
58% [Referential Example 17] 5-(4-Dimethylaminophenyl)-1-(6-methoxy-3-pyridyl)-1H-pyrazole-3-carboxylic acid; [Show Image] 1) Ethyl 5-(4-dimethylaminophenyl)-1-(6-methoxy-3-pyridyl)-1H-pyrazole-3-carboxylate; To a solution of sodium ethoxide (1.36 g) in ethanol (50 ml) was added a solution of diethyl oxalate (2.72 ml) and 4'-dimethylaminoacetophenone (1.632 g) in ethanol (50 ml), and the mixture was heated under reflux for 16 hours. After cooling with air, <strong>[179543-88-5]5-hydrazino-2-methoxypyridine hydrochloride</strong> (2.102 g) of Referential Example 1 was added to the solution and the mixture was heated under reflux for 3 hours. After cooling with air, the reaction solvent was evaporated under reduced pressure. Water and ethyl acetate were added to the residue and the phases were separated, and the organic layer was washed with brine and dried over anhydrous sodium sulfate. After filtration, the solvent was evaporated under reduced pressure, and the residue was purified by column chromatography on silica gel (ethyl acetate-hexane) to give ethyl 5-(4-dimethylaminophenyl)-1-(6-methoxy-3-pyridyl)-1H-pyrazole-3-c arboxylate (2.134 g, 58%) as an oily product. 1H-NMR (400 MHz, CDCl3)delta: 1.42 (3H, t, J = 7.1 Hz), 2.97 (6H, s), 3.94 (3H, s), 4.45 (2H, q, J = 7.1 Hz), 6.62 (2H, d, J= 8.8 Hz), 6.73 (1H, d, J = 8.8 Hz), 6.94 (1H, s), 7.06 (2H, d, J = 8.8 Hz), 7.58 (1H, dd, J = 8.8, 2.7 Hz), 8.16 (1H, d, J = 2.7 Hz). ESI-MSm/z: 367 (M+H)+.
  • 2
  • [ 17823-69-7 ]
  • [ 2124-31-4 ]
  • [ 1482518-03-5 ]
  • 3
  • [ 17823-69-7 ]
  • [ 2124-31-4 ]
  • C16H19N3OS [ No CAS ]
  • [ 1482518-59-1 ]
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