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[ CAS No. 890652-02-5 ]

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3d Animation Molecule Structure of 890652-02-5
Chemical Structure| 890652-02-5
Chemical Structure| 890652-02-5
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Product Details of [ 890652-02-5 ]

CAS No. :890652-02-5 MDL No. :MFCD02855988
Formula : C8H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :AUAXPAUSORRXAT-UHFFFAOYSA-N
M.W :152.19 g/mol Pubchem ID :1149978
Synonyms :

Calculated chemistry of [ 890652-02-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.46
TPSA : 34.89 Ų

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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 1.41
Log Po/w (MLOGP) : 0.44
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.5
Solubility : 4.8 mg/ml ; 0.0315 mol/l
Class : Very soluble
Log S (Ali) : -1.24
Solubility : 8.79 mg/ml ; 0.0577 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.93
Solubility : 1.81 mg/ml ; 0.0119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 890652-02-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 890652-02-5 ]

* 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.

  • Downstream synthetic route of [ 890652-02-5 ]

[ 890652-02-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 890652-02-5 ]
  • [ 1332157-84-2 ]
  • [ 958841-22-0 ]
YieldReaction ConditionsOperation in experiment
194 mg With sodium cyanoborohydride In 1,2-dichloro-ethane at 20℃; for 2h; Inert atmosphere; Step 5. (3-isopropoxyphenyl)(piperidin-3-yl)methanone (200 mg, 0.768 mmol) and 5-methyl-1-propyl-1H-pyrazole-4-carbaldehyde (140 mg, 0.922 mmol) were added to a25-mL flask with stir bar and sealed under N2. DCE (3.8 mL) was added to give a yellow solution, then sodium triacetoxyborohydride (228 mg, 1.075 mmol) was added and the reaction was stirred at room temperature. After 2 h, the reaction was diluted with halfsaturatedaq. NaHCO3 (approximately 40 mL) and EtOAc (approximately 40 mL). Thel ayers were separated and the combined organic layers were washed with aqueous NaHCO3 (1 x 20 mL), then brine (1 x 20 mL), dried over Na2SO4, filtered, and concentrated. Purification by column chromatography provided 13a as colorless oil, 194 mg, 66% yield.
  • 2
  • [ 890652-02-5 ]
  • [ 1006519-01-2 ]
YieldReaction ConditionsOperation in experiment
97% With hydroxylamine hydrochloride; potassium hydroxide In ethanol; water
  • 3
  • [ 890652-02-5 ]
  • [ 1177347-82-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium hydroxide; hydroxylamine hydrochloride / ethanol; water 2: acetic anhydride / 1 h / Reflux
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