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[ CAS No. 1918-77-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 1918-77-0
Chemical Structure| 1918-77-0
Structure of 1918-77-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1918-77-0 ]

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Product Details of [ 1918-77-0 ]

CAS No. :1918-77-0 MDL No. :MFCD00005458
Formula : C6H6O2S Boiling Point : -
Linear Structure Formula :SC4H3CH2COOH InChI Key :SMJRBWINMFUUDS-UHFFFAOYSA-N
M.W : 142.18 Pubchem ID :15970
Synonyms :
Chemical Name :2-(Thiophen-2-yl)acetic acid

Calculated chemistry of [ 1918-77-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.86
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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 0.63
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 1.29

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.62
Solubility : 3.43 mg/ml ; 0.0241 mol/l
Class : Very soluble
Log S (Ali) : -1.94
Solubility : 1.62 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.42
Solubility : 5.42 mg/ml ; 0.0381 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 1918-77-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1918-77-0 ]

* 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 [ 1918-77-0 ]

[ 1918-77-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1918-77-0 ]
  • [ 372-19-0 ]
  • [ 931-53-3 ]
  • [ 5780-66-5 ]
  • [ 1395081-24-9 ]
  • 2
  • [ 1918-77-0 ]
  • Fmoc-L-Asn-OH [ No CAS ]
  • [ 71989-31-6 ]
  • [ 35737-15-6 ]
  • [ 95753-55-2 ]
  • [ 76-05-1 ]
  • Fmoc-Arg(pg)-OH [ No CAS ]
  • C47H62N16O10S*C2HF3O2 [ No CAS ]
  • 3
  • [ 1918-77-0 ]
  • Fmoc-L-Asn-OH [ No CAS ]
  • [ 71989-31-6 ]
  • [ 35737-15-6 ]
  • [ 96402-49-2 ]
  • [ 76-05-1 ]
  • Fmoc-Arg(pg)-OH [ No CAS ]
  • C51H65N15O8S [ No CAS ]
  • 4
  • [ 1918-77-0 ]
  • [ 13671-00-6 ]
  • 1-(2,6-difluorophenyl)-2-(thiophen-2-yl)ethan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
10.35 g Reference Example 1 Synthesis of 1-(2,6-difluorophenyl)-2-(thiophen-2-yl)ethan-1-one To 100 ml of a THF solution containing 10.00 g of 2-(thiophen-2-yl)acetic acid was added dropwise 118.5 ml of a 1.9 mol/L THF solution of hexamethyldisilazane sodium at -78 C. and the mixture was stirred for 1 hour. Then, 20 ml of a THF solution containing 12.11 g of <strong>[13671-00-6]methyl 2,6-difluorobenzoate</strong> was added dropwise thereto, then, the temperature of the mixture was raised from -78 C. to room temperature and stirred for 2.5 hours. To the mixture was added an aqueous saturated ammonium chloride solution followed by stirring for 1 hour. Thereafter, ethyl acetate were added and the liquids were separated. The obtained organic layer was washed with saturated brine, and dried over magnesium sulfate. After the solvent was distilled off under reduced pressure, the obtained residue was purified by silica gel column chromatography. The title compound was obtained as 10.35 g of a red oily product. 1H-NMR (CDCl3) delta: 7.39 (1H, m), 7.22 (1H, m), 6.95 (4H, m), 4.36 (1H, s).
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