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[ CAS No. 704-38-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 704-38-1
Chemical Structure| 704-38-1
Structure of 704-38-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 704-38-1 ]

Related Doc. of [ 704-38-1 ]

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Product Details of [ 704-38-1 ]

CAS No. :704-38-1 MDL No. :MFCD00052096
Formula : C9H6OS2 Boiling Point : -
Linear Structure Formula :- InChI Key :GUTQMBQKTSGBPQ-UHFFFAOYSA-N
M.W : 194.27 Pubchem ID :69713
Synonyms :
Chemical Name :Di(thiophen-2-yl)methanone

Calculated chemistry of [ 704-38-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.07
TPSA : 73.55 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 3.29
Log Po/w (WLOGP) : 3.04
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 4.74
Consensus Log Po/w : 2.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.6
Solubility : 0.0486 mg/ml ; 0.00025 mol/l
Class : Soluble
Log S (Ali) : -4.51
Solubility : 0.00601 mg/ml ; 0.0000309 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0765 mg/ml ; 0.000394 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 704-38-1 ]

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

Application In Synthesis of [ 704-38-1 ]

* 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 [ 704-38-1 ]

[ 704-38-1 ] Synthesis Path-Downstream   1~10

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  • [ 75-44-5 ]
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  • [ 188290-36-0 ]
  • [ 5271-67-0 ]
  • [ 704-38-1 ]
YieldReaction ConditionsOperation in experiment
70% With copper(II) ferrite; In neat (no solvent); at 80℃; for 24h; General procedure: The FC acylation of various benzenes with acid chlorides was carried out in the presence of magnetic nano CuFe2O4 (particle size = 50 nm) by using one of the reaction condition (A-D) given below. Condition A: Anisole/arene (1 mmol), acid chloride (1.2 mmol), nano CuFe2O4 (20 mol %), 1,2-DCE (2 mL), 80 C and 24 h. Condition B: Anisole/arene (1 mmol), acid chloride (1.2 mmol), nano CuFe2O4 (20 mol %), 1,2-DCE (2 mL), rt (35-38 C) and 18 h. Condition C: Neat reaction, anisole/arene (3.3 mmol), acid chloride (1.2 mmol), nano CuFe2O4 (20 mol %), rt (35-38 C) and 18 h. Condition D: Neat reaction, arene/anisole (3.3 mmol), acid chloride (1.2 mmol), nano CuFe2O4 (20 mol %), 80 C and 18 h.
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  • [ 188290-36-0 ]
  • [ 527-72-0 ]
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  • 4
  • [ 188290-36-0 ]
  • [ 18163-76-3 ]
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  • 5
  • [ 188290-36-0 ]
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  • 7
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  • [ 105-36-2 ]
  • [ 23997-13-9 ]
  • 8
  • [ 704-38-1 ]
  • [ 100-63-0 ]
  • di-[2]thienyl ketone-phenylhydrazone [ No CAS ]
  • 9
  • [ 704-38-1 ]
  • [ 119-26-6 ]
  • [ 109407-70-7 ]
YieldReaction ConditionsOperation in experiment
88% With hydrogenchloride; In ethanol; for 5h;Reflux; A mixture of di-2-thienyl ketone (500mg, 2.57mmol), 2,4-dinitrophenyl hydrazine (550mg, 2.77mmol), ethanol (200mL) and two drops of concentrated HCl were allowed to reflux for 5h. The reaction mixture was allowed to cool to room temperature. A deep red precipitate was filtered off, washed with hexanes, diethyl ether and dried in air, yield 850mg (88%). Anal. Calc. for C15H10N4O4S2 (%): C 48.12; H 2.69; N 14.96. Found: C 48.68; H 2.76; N 14.89. IR (KBr pellet, cm-1): nu (N-H) 3270, nu(C-H) 3150-3050, nu(C=C and C=N) 1617-1550, nu(Nu=Omicron) 1540-1450, nu(C-N) 1442, N-O) 1330-1270, and nu(C-S bending) 832 and 720. UV-vis (lambda/nm, epsilon±500/M-1 cm-1) in CH2Cl2: 405 (36,700); dmf: 550 (35,600), 405 (8000); dmso: 556 (9600), 415 (17,100). 1H-NMR (at 298K, delta ppm) in d6-dmso: 11.42 (1H, s, NH), 8.86 (1H, s, H33), 8.52 (1H, d, H35), 8.12 (1H, d, H11), 8.04 (1H, d, H36), 7.82 (1H, d, H13), 7.73 (1H, d, H21), 7.46 (1H, t, H12), 7.24 (1H, d, H23), 7.16 (1H, t, H22); d7-dmf: 11.58 (1H, s, NH), 8.96 (1H, s, H33), 8.57 (1H, d, H35), 8.21 (1H,d, H11), 8.17 (1H, d, H36), 7.86 (1H, d, H13), 7.81 (1H, d, H21), 7.53 (1H, t, H12), 7.32 (1H, d, H23), 7.23 (1H, t, H22); CDCl3: 11.59 (1H, s, NH), 9.12 (1H, s, H33), 8.40 (1H, d, H35), 8.15 (1H, d, H36), 7.76 (1H, d, H11), 7.50 (1H, d, H13), 7.45 (1H, d, H21), 7.40 (1H, t, H12), 7.21 (1H, d, H23), 7.08 (1H, t, H22).
  • 10
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  • [ 4341-34-8 ]
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