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[ CAS No. 120-75-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 120-75-2
Chemical Structure| 120-75-2
Structure of 120-75-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 120-75-2 ]

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Product Details of [ 120-75-2 ]

CAS No. :120-75-2 MDL No. :MFCD00005794
Formula : C8H7NS Boiling Point : -
Linear Structure Formula :- InChI Key :DXYYSGDWQCSKKO-UHFFFAOYSA-N
M.W : 149.21 Pubchem ID :8446
Synonyms :

Calculated chemistry of [ 120-75-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.59
TPSA : 41.13 ?2

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) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 3.0
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 1.84
Log Po/w (SILICOS-IT) : 3.65
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.0712 mg/ml ; 0.000477 mol/l
Class : Soluble
Log S (Ali) : -3.53
Solubility : 0.0442 mg/ml ; 0.000296 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.34
Solubility : 0.0687 mg/ml ; 0.00046 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 120-75-2 ]

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 [ 120-75-2 ]

* 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 [ 120-75-2 ]

[ 120-75-2 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 120-75-2 ]
  • [ 34270-90-1 ]
  • [ 111529-03-4 ]
  • 2
  • [ 120-75-2 ]
  • [ 21512-16-3 ]
  • 5-(2-benzothiazol-2-yl-vinyl)-thiophene-2-carbonitrile [ No CAS ]
  • 3
  • [ 120-75-2 ]
  • [ 4263-52-9 ]
  • [ 79719-66-7 ]
  • 4
  • [ 6668-24-2 ]
  • [ 1141-88-4 ]
  • [ 120-75-2 ]
  • [ 124530-83-2 ]
  • [ 93-55-0 ]
  • 5
  • [ 120-75-2 ]
  • [ 599-91-7 ]
  • [ 60126-38-7 ]
  • 6
  • [ 120-75-2 ]
  • [ 7044-92-0 ]
  • C26H20N2S2 [ No CAS ]
  • 7
  • [ 120-75-2 ]
  • [ 68-12-2 ]
  • [ 4263-52-9 ]
  • 3-(2-sulfoethyl)-{3-[3-(2-sulfoethyl)-3H-benzothiazol-2-ylidene]propenyl}benzothiazol-3-ium [ No CAS ]
  • 8
  • [ 19591-17-4 ]
  • [ 120-75-2 ]
YieldReaction ConditionsOperation in experiment
84% General procedure: To an oven-dried Schlenk tube were added Na2S?9H2O (or K2S, 3.0mmol), o-haloanilide (1.0 mmol), and MCM-41-NHC-CuI (228 mg, 0.1 mmol). The tube was sealed and then evacuated and backfilled withargon, and DMF (2 mL) was injected with a syringe. The mixture washeated to 80 C with stirring for 12 h (140 C and 24 h for o-bromoanilide).Upon cooling to ambient temperature, the mixture was centrifugatedto separate the copper catalyst. The catalyst recovered waswashed with deionized water (3 × 2 mL) and acetone (3 × 2 mL) anddried in vacuo at 80 C for 1 h, and used in the next run. Then conc. HCl(0.8 mL) was added into the resultant solution. After stirring for 10 h atambient temperature, 10 mL saturated aq. NaHCO3 was added into thesolution and the resulting mixture was then extracted with EtOAc forthree times. After being washed with water and brine, the organic layerwas dried over anhydrous MgSO4 and concentrated under the reducedpressure. The residue was then purified via column chromatography onsilica gel (hexane/ethyl acetate) to furnish the expected product 2.
  • 9
  • [ 120-75-2 ]
  • [ 110677-45-7 ]
  • [ 1338711-70-8 ]
YieldReaction ConditionsOperation in experiment
75% Under nitrogen, to a solution of 0.16 ml (1.2 mmol) of 2-methylbenzothiazole in 10 ml of anhydrous THF at -78 C was added dropwise, 0.56 ml (1.4 mmol) of 2.5 M n-BuLi in hexane. The mixture was stirred at -78 C for 30 min, then 0.27 g (1.0 mmol) of <strong>[110677-45-7]4-(9H-carbazol-9-yl)benzaldehyde</strong> in 5 ml of anhydrous THF was added dropwise. The reaction was stirred at -78 C for 1 h, then allowed to warm to ambient temperature and stirred overnight. Next, 0.20 ml of acetic acid was added, and the mixture was diluted with 50 ml of CH2Cl2. The solution was dried over MgSO4, filtered, and concentrated in vacuo. A yellow power was obtained by recyrstallized from ethanol. (0.38 g, yield: 75%). m.p. 176.5-178 C. 1H NMR (300 MHz, CDCl3) δppm 7.88-7.94 (d, 2H), 7.70-7.72 (d, 1H), 7.52-7.59 (d, 1H), 7.50-7.51 (d, 2H), 7.40-7.43 (m, 2H), 7.27-7.30 (m, 6H), 7.26 (m, 2H), 5.44-5.46 (m, 1H), 3.55-3.57 (m, 2H), 2.84-2.85 (s, 1H). MS(M+) 420.1356. Anal. Calc. for C27H20N2OS: C, 77.12%; H, 4.79%; N, 6.66%. Found: C, 77.20%; H, 4.84%; N, 6.72%.
  • 10
  • [ 120-75-2 ]
  • [ 41042-12-0 ]
  • C19H18N2O2S [ No CAS ]
  • 11
  • [ 120-75-2 ]
  • [ 1202-25-1 ]
  • [ 17822-23-0 ]
  • 12
  • [ 120-75-2 ]
  • [ 41042-12-0 ]
  • [ 109-77-3 ]
  • C22H18N4OS [ No CAS ]
  • 13
  • [ 120-75-2 ]
  • [ 42906-19-4 ]
  • (E)-4-(2-(benzo[d]thiazol-2-yl)vinyl)-N,N-di-p-tolylaniline [ No CAS ]
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