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[ CAS No. 941-69-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 941-69-5
Chemical Structure| 941-69-5
Structure of 941-69-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 941-69-5 ]

CAS No. :941-69-5 MDL No. :MFCD00005502
Formula : C10H7NO2 Boiling Point : -
Linear Structure Formula :NC4H2O2(C6H5) InChI Key :HIDBROSJWZYGSZ-UHFFFAOYSA-N
M.W : 173.17 Pubchem ID :13662
Synonyms :

Calculated chemistry of [ 941-69-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.01
TPSA : 37.38 ?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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 1.27
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.88
Solubility : 2.3 mg/ml ; 0.0133 mol/l
Class : Very soluble
Log S (Ali) : -1.47
Solubility : 5.9 mg/ml ; 0.0341 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.15
Solubility : 1.23 mg/ml ; 0.00711 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 941-69-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P273-P301+P310+P330-P391-P405-P501 UN#:2811
Hazard Statements:H301-H400 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 941-69-5 ]

* 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 [ 941-69-5 ]

[ 941-69-5 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 941-69-5 ]
  • [ 1195-33-1 ]
  • [ 90455-57-5 ]
  • 2
  • [ 941-69-5 ]
  • [ 3883-39-4 ]
  • 5-(2,5-Dioxo-1-phenyl-pyrrolidin-3-yl)-8-methyl-2-phenyl-3a,4,5,9b-tetrahydro-pyrrolo[3,4-f]quinoline-1,3-dione [ No CAS ]
  • 3
  • [ 941-69-5 ]
  • [ 22600-30-2 ]
  • 7-amino-1,3-dioxo-2-phenyl-2,3-dihydro-1H-isoindole-4-carboxylic acid methyl ester [ No CAS ]
  • 4
  • [ 941-69-5 ]
  • [ 57497-39-9 ]
  • C14H17N2O3 [ No CAS ]
  • 5
  • [ 941-69-5 ]
  • [ 25185-95-9 ]
  • 3-(2,6-dichloro-phenyl)-5-phenyl-3a,6a-dihydro-pyrrolo[3,4-<i>d</i>]isoxazole-4,6-dione [ No CAS ]
  • 6
  • [ 941-69-5 ]
  • [ 13211-32-0 ]
  • [ 1542225-28-4 ]
  • 7
  • [ 67-56-1 ]
  • [ 941-69-5 ]
  • [ 2896-67-5 ]
  • (+/-)-(1R,2S,6S,7S)-9,9-dimethoxy-7-methyl-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,8-trione [ No CAS ]
  • 8
  • [ 941-69-5 ]
  • [ 1202-25-1 ]
  • (3aR*,9bS*)-methyl 5-methyl-1,3-dioxo-2-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline-8-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% With tert.-butylhydroperoxide; tetra-(n-butyl)ammonium iodide; In water; 1,2-dichloro-ethane; at 70℃; for 6h; General procedure: To a screw cap reaction vial, maleimide (0.1 mmol, 1 equiv), tertiary aniline[1] (0.2 mmol, 2 equiv), tetrabutyl ammonium iodide 3.69 mg (TBAI, 10 mol%), TBHP 55 muL (70% in H2O, 0.4 mmol, 4 equiv) and DCE (1.0 mL) were added. The reaction mixture was heated to 70 C. The reaction progress was monitored by thin layer chromatography (ethyl acetate/petroleum ether mixture) and GC-MS. Upon completion, the crude reaction mixture was concentrated under reduced pressure and subsequently purified by flash column chromatography over silica gel using petroleum ether/ethyl acetate as eluent system.
  • 9
  • [ 941-69-5 ]
  • [ 2293-07-4 ]
  • 2-(2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl)-N-phenylacetamide [ No CAS ]
  • 2-(2-(4-methoxyphenyl)amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)-N-phenylacetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol; at 20℃; for 31h;Reflux; The stirred mixture of N-(4-methoxyphenyl)thiourea (1b, 182 mg, 1 mmol) and Nphenylmaleimide (2a, 260 mg, 1.5 mmol) in EtOH (5 mL) was refluxed for 7 h, then stirred at rt for 24 h. Then it was poured into water (40 mL), the formed precipitate collected byfiltration, washed with water and recrystallized from iPrOH. Colorless crystals, yield 230 mg (65%), mp 208-209 C (dec.). According to 1H NMR spectrum, amide 3f exists as tautomeric mixture of 2-(2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl)-N-phenylacetamide (3fI) and 2-(2-(4-methoxyphenyl)amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)-N-phenylacetamide(3f-A) in a 1:1 ratio.1 NMR (400 Hz, DMSO-d6): δ = 2.75-2.87 (m, 2 , Ha); 3.21-3.33 (m, 2 , Hb); 3.74 (s, 3 H, OCH3); 3.75 (s, 3 H, OCH3); 4.44-4.48 (m, 2 , 2 SCH); 6.92-7.07 (m, 8 H, HAr); 7.26-7.32 (m, 4 H, 2 HmB); 7.53 (d, J = 7.9 Hz, 2 H, HoB); 7.57 (d, J = 7.9 Hz, 2 H, HoB); 7.61 (d, J= 9.0 Hz, 2 H, HoAof A); 10.10 (s, 1 H, PhBNH); 10.14 (s, 1 H, PhBNH); 11.04 (br s, 1 H, NH); 11.58 (br s, 1 H, NH) ppm. 13 NMR (100 Hz, DMSO-d6): δ = 39.2 (2); 39.7 (2); 50.1 (SCH); 55.2 (CH3); 55.3 (CH3); 114.1 (CmA); 114.5 (CmA); 119.07 (CoB); 119.10 (CoB); 122.0 (CoA); 123.4 (CpB); 123.6(br s, CoA); 128.7 (CmB); 131.9 (CiA); 138.7 (CiB); 138.8 (CiB); 156.3 (CpA); 156.8 (CpA); 168.1 (PhBNHC=O); 168.6 (PhBNHC=O); 177.1 (C=O); 189.2 (C=O) ppm. Other carbon signals cannot be clearly detected.HRMS (ESI), m/z: calcd for C18H17N3O3S [M+H]+356.1063, found 356.1077.
  • 10
  • [ 941-69-5 ]
  • [ 1202-25-1 ]
  • methyl 5-methyl-1,3-dioxo-2-phenylhexahydro-1H-pyrrolo[3,4-c]quinoline-8-carboxylate [ No CAS ]
  • 11
  • [ 941-69-5 ]
  • [ 1019-85-8 ]
  • 2-(3-chloro-5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-6-oxo-5,6-dihydrobenzo[4,5]imidazo[2,1-a]isoquinolin-5-yl)-N-phenylacetamide [ No CAS ]
  • 12
  • [ 941-69-5 ]
  • [ 1019-85-8 ]
  • 5-chloro-2-phenyl-3a,13a-dihydro-1H-benzo[4,5]imidazo[2,1-a]pyrrolo[3,4-c]isoquinoline-1,3(2H)-dione [ No CAS ]
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