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[ CAS No. 2922-45-4 ] {[proInfo.proName]}

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Chemical Structure| 2922-45-4
Chemical Structure| 2922-45-4
Structure of 2922-45-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2922-45-4 ]

CAS No. :2922-45-4 MDL No. :MFCD08690712
Formula : C5H6N2O2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :NKFLEFWUYAUDJV-UHFFFAOYSA-N
M.W : 158.18 Pubchem ID :232710
Synonyms :

Calculated chemistry of [ 2922-45-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.23
TPSA : 81.43 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.53
Log Po/w (XLOGP3) : -0.49
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : -1.34
Log Po/w (SILICOS-IT) : -0.45
Consensus Log Po/w : -0.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.89
Solubility : 20.4 mg/ml ; 0.129 mol/l
Class : Very soluble
Log S (Ali) : -0.75
Solubility : 28.0 mg/ml ; 0.177 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.58
Solubility : 4.18 mg/ml ; 0.0264 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 2922-45-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2922-45-4 ]

* 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 [ 2922-45-4 ]

[ 2922-45-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2922-45-4 ]
  • [ 51146-57-7 ]
  • Pyridine-3-sulfonic acid [(R)-2-(4-isobutyl-phenyl)-propionyl]-amide [ No CAS ]
  • 2
  • [ 42899-76-3 ]
  • [ 2922-45-4 ]
YieldReaction ConditionsOperation in experiment
91% With ammonia; In methanol; dichloromethane; at 20℃; for 0.833333h; Example 79; N-(6-(2-(pyridine-5-sulfonamido)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide; Step 1. Pyridine-3 -sulfonamide; Pyridine-3-sulfonyl chloride HCl (647.2 mg, 3.023 mmol) was suspended in DCM (9.0 mL) and NH3 (5 mL, 7N in MeOH, 35 mmol) was added. The reaction was stirred at RT under nitrogen for 50 minutes and then filtered, and the solid was washed with DCM. The filtrate was concentrated and dried under high vacuum to provide pyridine-3 -sulfonamide (477 mg , 91percent yield). MS (ESI pos. ion) m/z: 159(MH+). Calculated exact mass for C5H6N2O2S: 158.
With ammonia; In acetone; at 0 - 20℃; for 3h; Preparation 28; To a suspension of <strong>[42899-76-3]3-pyridinesulfonyl chloride hydrochloride</strong> (5.00 g) in acetone (8.5 ml) was added ammonia aqueous solution (28percent, 8.5 ml) at 00C dropwise and stirred at room temperature for 3 hours. The solution was evaporated and poured into water (ca. 10 ml), ethyl acetate (100 ml) and tetrahydrofuran (100 ml). The organic layer was washed with brine twice and the aqueous layer was extracted with ethyl acetate (90 ml) and methanol (10 ml). The combined organic layer was dried over magnesium sulfate, evaporated and crystallized in hexane and ethyl acetate to give 3-pyridinesulfonamide (3.45 g) .(+)ESI-MS (m/z): 159 (M+H)+
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