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[ CAS No. 36155-85-8 ] {[proInfo.proName]}

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Chemical Structure| 36155-85-8
Chemical Structure| 36155-85-8
Structure of 36155-85-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 36155-85-8 ]

CAS No. :36155-85-8 MDL No. :MFCD17016115
Formula : C5H3ClOS Boiling Point : -
Linear Structure Formula :- InChI Key :BGOGYRKWKJGOHZ-UHFFFAOYSA-N
M.W : 146.60 Pubchem ID :12284899
Synonyms :

Calculated chemistry of [ 36155-85-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.72
TPSA : 45.31 Ų

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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 2.03
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 1.01
Log Po/w (SILICOS-IT) : 3.34
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.552 mg/ml ; 0.00376 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.36 mg/ml ; 0.00246 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.21
Solubility : 0.906 mg/ml ; 0.00618 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 36155-85-8 ]

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

Application In Synthesis of [ 36155-85-8 ]

* 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 [ 36155-85-8 ]
  • Downstream synthetic route of [ 36155-85-8 ]

[ 36155-85-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 498-62-4 ]
  • [ 36155-85-8 ]
YieldReaction ConditionsOperation in experiment
31% With N-chloro-succinimide In acetic acid at 110℃; for 4 h; To a solution of thiophene-3-carbaldehyde (20.0 g, 178.3 mmol) and N-chlorosuccinimide (23.8 g, 178.3 mmol) in AcOH (180 mL) was stirred at 110 °C for 4 hours. After the completion of reaction, the solution was cooled to room temperature, and then was diluted with EtOAc (120 mL), washed with H20 (100 mL x 3), saturated NaHC03 (50 mL x 2), brine, dried over anhydrous Na2S04 and concentrated to afford 5-chlorothiophene-3-carboxylic acid (8.0 g, 54.6 mmol, 31percent yield) as yellow solid, which was used directly in the next step without further purification.
Reference: [1] Patent: WO2015/140133, 2015, A1, . Location in patent: Page/Page column 110
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 8, p. 2568 - 2578
[3] Patent: WO2015/142903, 2015, A2, . Location in patent: Page/Page column 98
  • 2
  • [ 73919-87-6 ]
  • [ 36155-85-8 ]
Reference: [1] Patent: EP1577301, 2005, A1, . Location in patent: Page/Page column 241
[2] Patent: US2005/20645, 2005, A1,
[3] Patent: EP1405852, 2004, A1, . Location in patent: Page 219
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