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[ CAS No. 7311-63-9 ] {[proInfo.proName]}

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Chemical Structure| 7311-63-9
Chemical Structure| 7311-63-9
Structure of 7311-63-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7311-63-9 ]

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Product Details of [ 7311-63-9 ]

CAS No. :7311-63-9 MDL No. :MFCD00079725
Formula : C5H3BrO2S Boiling Point : -
Linear Structure Formula :- InChI Key :COWZPSUDTMGBAT-UHFFFAOYSA-N
M.W : 207.05 Pubchem ID :349115
Synonyms :
Chemical Name :5-Bromothiophene-2-carboxylic acid

Calculated chemistry of [ 7311-63-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.98
TPSA : 65.54 ?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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 2.49
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.0

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.19 mg/ml ; 0.000917 mol/l
Class : Soluble
Log S (Ali) : -3.51
Solubility : 0.0638 mg/ml ; 0.000308 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.9
Solubility : 2.61 mg/ml ; 0.0126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 7311-63-9 ]

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

Application In Synthesis of [ 7311-63-9 ]

* 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 [ 7311-63-9 ]

[ 7311-63-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 7311-63-9 ]
  • [ 32431-75-7 ]
  • 2
  • [ 7311-63-9 ]
  • [ 216019-28-2 ]
  • 5-(3-isopropylphenyl)thiophene-2-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; water; for 10h;Inert atmosphere; Reflux; Potassium carbonate (0.667 g, 4.830 mmol) and <strong>[216019-28-2](3-isopropylphenyl)boronic acid</strong> (0.3960 g, 2.415 mmol) were added to a 20 mL scintillation vial with DI water (1 mL) and absolute EtOH (8 mL). The vial was purged with argon. Next 5-bromo-2-thiophenecarboxylic acid (0.500 g, 2.415 mmol) was added, followed by Pd(PPh3)4 (0.139 g, 0.1207 mmol). The vial was purged with argon again then heated at reflux for 10 h. The reaction was cooled, acidified with 10% HCl, and extracted with EtOAc three times. The combined organic layers were washed with sat. aq. NaHCC three times. The basic aqueous layer was then acidified with 10% HCl, resulting in precipitation of the product. The precipitate was removed by gravity filtration and dried overnight open to the atmosphere. Product was isolated as a pale yellow solid in 81% yield (0.4829 g). NMR (400 MHz, DMSO-de) delta 13.08 (broad s, 1H), 7.72 (d, J = 3.9 Hz, 1H), 7.60-7.57 (m, 2H), 7.54 (d, J= 7.8 Hz, 1H), 7.38 (t, J = 7.7 Hz, 1H), 7.29 (d, J = 7.7 Hz, 1H), 2.96 (sept, J = 6.9 Hz, 1H), 1.25 (d, J = 6.9 Hz, 6H).
  • 3
  • [ 7311-63-9 ]
  • [ 216019-28-2 ]
  • N-(4-hydroxyphenyl)-5-(3-isopropylphenyl)thiophene-2-carboxamide [ No CAS ]
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