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[ CAS No. 80945-82-0 ] {[proInfo.proName]}

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Chemical Structure| 80945-82-0
Chemical Structure| 80945-82-0
Structure of 80945-82-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 80945-82-0 ]

CAS No. :80945-82-0 MDL No. :MFCD11040282
Formula : C7H5ClN2S Boiling Point : -
Linear Structure Formula :- InChI Key :CTSXDZRWGMASOV-UHFFFAOYSA-N
M.W : 184.65 Pubchem ID :12350875
Synonyms :

Calculated chemistry of [ 80945-82-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.03
TPSA : 67.15 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 2.58
Log Po/w (WLOGP) : 2.54
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 3.07
Consensus Log Po/w : 2.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.112 mg/ml ; 0.000609 mol/l
Class : Soluble
Log S (Ali) : -3.64
Solubility : 0.0424 mg/ml ; 0.00023 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.109 mg/ml ; 0.000593 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 80945-82-0 ]

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 [ 80945-82-0 ]

* 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.

  • Upstream synthesis route of [ 80945-82-0 ]
  • Downstream synthetic route of [ 80945-82-0 ]

[ 80945-82-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 3622-38-6 ]
  • [ 80945-82-0 ]
YieldReaction ConditionsOperation in experiment
1.55 g With iron; acetic acid In ethanol for 1.5 h; Reflux o a solution of 2-chloro-5-nitrobenzo[d]thiazole (2.18 g, 10.2 mmol) in EtOH:acetic acid 91 :9 (102 mL) iron powder (5.70 g, 102 mmol) was carefully added. The mixture was refluxed for 1 .5 h before it was filtered. The filtrate was concentrated to about one third of the volume and the pH of the solution was adjusted to pH 8 by adding 10percent aq. NaOH solution. The mixture was extracted with EA (150 mL). The organic extract was washed with brine, dried over Na2S04, filtered and concentrated. The crude product was suspended in EtOH (4 mL), filtered, washed with additional EtOH (0.5 mL) and dried to give the title compound (1 .55 g) as a solid; LC-MS: tR= 0.78 min; [M+H]+= 185.03;1H NMR (400 MHz, D6-DMSO) δ: 7.65 (d, J = 8.7 Hz, 1 H), 7.06 (d, J = 1 .9 Hz, 1 H), 6.79 (dd, J, = 2.0 Hz, J2= 8.7 Hz, 1 H), 5.43 (s, 2 H).
Reference: [1] Journal of medicinal chemistry, 1972, vol. 15, # 5, p. 523 - 529
[2] Patent: WO2016/207785, 2016, A1, . Location in patent: Page/Page column 46
  • 2
  • [ 58759-63-0 ]
  • [ 80945-82-0 ]
Reference: [1] Patent: WO2016/207785, 2016, A1,
  • 3
  • [ 369-36-8 ]
  • [ 80945-82-0 ]
Reference: [1] Patent: WO2016/207785, 2016, A1,
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