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[ CAS No. 24340-77-0 ] {[proInfo.proName]}

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Chemical Structure| 24340-77-0
Chemical Structure| 24340-77-0
Structure of 24340-77-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 24340-77-0 ]

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Product Details of [ 24340-77-0 ]

CAS No. :24340-77-0 MDL No. :MFCD06657593
Formula : C3H2BrNS Boiling Point : -
Linear Structure Formula :- InChI Key :XAGKUQWKQVTDSK-UHFFFAOYSA-N
M.W : 164.02 Pubchem ID :5200358
Synonyms :

Calculated chemistry of [ 24340-77-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.81
TPSA : 41.13 ?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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 3.07
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.482 mg/ml ; 0.00294 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.14 mg/ml ; 0.00695 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.14
Solubility : 1.2 mg/ml ; 0.00729 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 24340-77-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 24340-77-0 ]

* 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 [ 24340-77-0 ]

[ 24340-77-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 288-16-4 ]
  • [ 24340-77-0 ]
YieldReaction ConditionsOperation in experiment
15% With bromine; acetic acid; at 95℃; for 6.33h; To a solution of <strong>[288-16-4]isothiazol</strong>e (5.0 g, 58.82 mmol) in AcOH (37 mL) was added Br2 (12.5 g, 78.12 mmol) dropwise at 95 oC over 20 min and the mixture was stirred for 6 h at 95 oC, then cooled to RT, and poured into ice water (100 mL). The resulting mixture was extracted with Et2O (200 mL x 2). The organic phases were washed with 6N NaOH to pH at 7~8, dried over anhydrous Na2SO4 and filtered. The filtrate was concentrated in vacuo, and the resulting residue was purified by distillation to afford 4-bromo<strong>[288-16-4]isothiazol</strong>e as a white solid (1.5 g, 15%).
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[ 24340-77-0 ]

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