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[ CAS No. 130-00-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 130-00-7
Chemical Structure| 130-00-7
Structure of 130-00-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 130-00-7 ]

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Product Details of [ 130-00-7 ]

CAS No. :130-00-7 MDL No. :MFCD00009748
Formula : C11H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :GPYLCFQEKPUWLD-UHFFFAOYSA-N
M.W : 169.18 Pubchem ID :67222
Synonyms :

Calculated chemistry of [ 130-00-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.26
TPSA : 32.86 ?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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.219 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.658 mg/ml ; 0.00389 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.43
Solubility : 0.00621 mg/ml ; 0.0000367 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 130-00-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 130-00-7 ]

* 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 [ 130-00-7 ]

[ 130-00-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 130-00-7 ]
  • [ 78078-92-9 ]
YieldReaction ConditionsOperation in experiment
26% With chlorosulfonic acid; FIGURE 72 shows the synthesis of TNF-alpha binding bifunctional molecule 4e-GN3.
With chlorosulfonic acid; In chloroform; at 0 - 50℃; for 5.5h; To a solution of benzo [cd]indol-2(1H)-one 2 (10g, 60mmol) in chloroform (150mL) was added batches of chlorosulfonic acid (22mL, 6.0 equiv.) at 0C for 30min. The reaction mixture was heated at 50C for 5h. The mixture was then poured into ice water and extracted with CHCl3 (100mL×3). The organic layer was washed with brine and dried over Na2SO4. The solid was filtered off, and the filtrate was concentrated under reduced pressure to afford 2-oxo-1,2-dihydrobenzo [cd]indole-6-sulfonyl chloride (10g, yield 50%). The resulting crude product was resolved in dichloromethane (100mL), then the solution was added into pyrrolidine (3.4mL, 1.2 equiv.) and N-ethyldi isopropylamine (DIPEA, 18mL, 3.0 equiv.). The reaction mixture was stirred at room temperature for 5h. After completion of the reaction as monitored by TLC, dilute HCl was added, the aqueous layer was extracted with DCM (80mL×3), and the organic layer was washed with water and brine, dried with Na2SO4, and evaporated to give 6-(pyrrolidin-1-ylsulfonyl) benzo [cd]indol-2(1H)-one 3 (9g, yield 80%). The product 3 (150mg, 0.5mmol) and sodium hydride (NaH, 36mg, 1.5mmol) were dissolved in DMF (15mL). Bromoethane (65.4mg, 0.6mmol) was added dropwise into the solution and the reaction mixture was stirred at room temperature. After completion of the reaction as monitored by TLC, the reaction mixture was extracted with ethyl acetate (10mL×2). The organic layer was washed with brine and dried over Na2SO4. The solid was filtered off, and the filtrate was concentrated under reduced pressure. The crude product was purified by silica gel chromatography with petroleum ether/ethyl acetate (3/1, v/v) to yield compound 1. Under the same conditions, compounds 4-9 were obtained (for detail, see Supporting information 1 and 2). 4.2.1 1-Ethyl-6-(pyrrolidin-1-ylsulfonyl)benzo[cd]indol-2(1H)-one (1) Yellow-green solid, yield 77%, m. p. 168.1-168.9C; 1H NMR (600MHz, CDCl3) delta (ppm): 8.79 (d, J=8.4Hz, 1H), 8.16 (d, J=7.2Hz, 1H), 8.11 (d, J=7.2Hz, 1H), 7.83 (t, J=7.8Hz, 1H), 6.96 (d, J=7.8Hz, 1H), 3.99 (q, J=7.2Hz, 2H), 3.31 (t, J=6.6Hz, 4H), 1.79-1.77 (m, 4H), 1.39 (t, J=7.2Hz, 3H); 13C NMR (150MHz, CDCl3) delta (ppm): 167.6 (C=O), 143.6, 132.9 (CH), 130.4 (CH), 130.3 (CH), 127.0, 126.5, 125.8 (2C), 125.2 (CH), 103.0 (CH), 47.5 (2CH2), 35.1(CH2), 25.3 (2CH2), 13.9 (CH3); HRMS (ESI): Calcd for C17H18N2O3SNa ([M+Na]+): 353.0936, Found: 353.0932. Anal. Calcd for C17H18N2O3S: C, 61.80; H, 5.49; N, 8.48. Found: C, 61.78; H, 5.52; N, 8.49.
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