Home Cart 0 Sign in  

[ CAS No. 329221-38-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 329221-38-7
Chemical Structure| 329221-38-7
Structure of 329221-38-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 329221-38-7 ]

Related Doc. of [ 329221-38-7 ]

Alternatived Products of [ 329221-38-7 ]

Product Details of [ 329221-38-7 ]

CAS No. :329221-38-7 MDL No. :MFCD00785286
Formula : C13H16N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :VATFNEMGBRWLHI-UHFFFAOYSA-N
M.W : 264.34 Pubchem ID :673481
Synonyms :

Calculated chemistry of [ 329221-38-7 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.54
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 71.66
TPSA : 100.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.5
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.395 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (Ali) : -3.97
Solubility : 0.028 mg/ml ; 0.000106 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.285 mg/ml ; 0.00108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.98

Safety of [ 329221-38-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 329221-38-7 ]

* 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 [ 329221-38-7 ]

[ 329221-38-7 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 4023-34-1 ]
  • [ 4815-28-5 ]
  • [ 329221-38-7 ]
YieldReaction ConditionsOperation in experiment
79% With N-ethyl-N,N-diisopropylamine In toluene at 90℃; for 4h; 1.1 Procedure 1.1. 2- (CYCLOPROPANECARBONYL-AMINO)-4, 5, 6,7-tetrahydro- benzo [B] THIOPHENE-3-CARBOXAMIDE (D1) A suspension of 196 mg (1. 00 mmol) of 2-amino-4,5, 6,7-tetrahydro- benzo [b] thiophene-3-carboxamide, 100 pi (1. 10 MMOL) of cyclopropanecarboxylic acid chloride and 218 NI (1.25 mmol) of diisopropylethylamine in 3 ML toluene was heated at 90°C for 4h. After cooling at room temperature the mixture was diluted with 20 ML EtOAc and washed with 15 mi of 0.5 M HCI-solution. The water phase was extracted twice with 15 mi EtOAc and CH2CI2. The combined organic layers were dried over NA2SO4. Evaporation of the solvent and recrystallization of the residue from ethanol gave the product as a light orange powder in 78% yield. Mp.: 216-217 °C (ethanol). Mass CALC. FORCL3HL6N202S : 264.34, found (neg. mode) 263.23.
With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 20℃; for 2h;
With triethylamine In dichloromethane at 0 - 20℃; for 6h; 4.1.2. General procedure for the preparation of 3a-c General procedure: To the stirred solution of compound 2 (1.0 equiv) in CH2Cl2 at 0°C was added Et3N (2.0 equiv) followed by R1COCl (1.2 equiv) and allowed to stir at room temperature for 6 h. The reaction mixture was diluted with CH2Cl2 and washed with satd NaHCO3, H2O and dried over anhyd Na2SO4 and evaporated under vacuo to get compound 3 as an off-white solid.
  • 2
  • [ 329221-38-7 ]
  • [ 848330-43-8 ]
YieldReaction ConditionsOperation in experiment
40% With potassium dichromate; acetic acid In water at 60 - 80℃; for 7h; 10 2- (CYCLOPROPYLCARBONYL-AMINO)-7-OXO-4, 5, 6,7-tetrahydro-benzo [B] THIOPHEN-3- carboxylic acid amide (D172) A solution of 8.4 g (28.5 MMOL) potassium dichromate in 12 ml water at 60°C was slowly added to 2.5 G (9.5 MMOL) 2- (cyclopropanecarbonyl-amino)-4, 5, 6,7-tetrahydro- benzo [b] thiophene-3-carboxylic acid amide dissolved in 20 ml acetic acid at 60°C and the reaction was then stirred at 80°C for 7 h. After the starting material disappeared, the reaction mixture was poured on ice (80 g), and the aqueous layer was extracted three times with EtOAc (250 ML). Evaporation to dryness and recrystallisation of the residue from hot EtOH afforded 1.04 g of the desired product in 40 % yield. Mp.: 203-205°C. Mass calc. for C13H14N203S : 278.33, found (pos. mode) 279.1, found (neg. mode) 277.1.
  • 3
  • [ 312528-58-8 ]
  • [ 329221-38-7 ]
YieldReaction ConditionsOperation in experiment
77% With lithium amide In tetrahydrofuran at 20℃; for 72h;
  • 4
  • [ 329221-38-7 ]
  • [ 462066-12-2 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide In methanol; water for 3h; Reflux; 4.1.3. General procedure for the preparation of 4a-c General procedure: To a solution of compound 3 in MeOH (2.0 vol) was added a solution of 1 N NaOH (10.0 vol) and the mixture was refluxed for3 h. Then the mixture was poured into water and neutralised with a concentrated solution of HCl to give a precipitate which was filtered and washed with water and dried to obtain desired compound.
  • 5
  • [ 329221-38-7 ]
  • [ 2032394-45-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide / methanol; water / 3 h / Reflux 2: toluene-4-sulfonic acid / methanol / 0.75 h / 135 °C / Microwave irradiation
  • 6
  • [ 329221-38-7 ]
  • [ 2032394-46-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide / methanol; water / 3 h / Reflux 2: toluene-4-sulfonic acid / methanol / 0.75 h / 135 °C / Microwave irradiation
  • 7
  • [ 329221-38-7 ]
  • [ 2032394-47-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide / methanol; water / 3 h / Reflux 2: toluene-4-sulfonic acid / methanol / 0.75 h / 135 °C / Microwave irradiation
  • 8
  • [ 329221-38-7 ]
  • [ 2032394-48-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide / methanol; water / 3 h / Reflux 2: toluene-4-sulfonic acid / methanol / 0.75 h / 135 °C / Microwave irradiation
  • 9
  • [ 329221-38-7 ]
  • [ 2032394-49-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide / methanol; water / 3 h / Reflux 2: toluene-4-sulfonic acid / methanol / 0.75 h / 135 °C / Microwave irradiation
  • 10
  • [ 329221-38-7 ]
  • [ 2032394-50-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide / methanol; water / 3 h / Reflux 2: toluene-4-sulfonic acid / methanol / 0.75 h / 135 °C / Microwave irradiation
  • 11
  • [ 329221-38-7 ]
  • [ 2032394-51-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide / methanol; water / 3 h / Reflux 2: toluene-4-sulfonic acid / methanol / 0.75 h / 135 °C / Microwave irradiation
  • 12
  • [ 329221-38-7 ]
  • [ 2032394-52-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide / methanol; water / 3 h / Reflux 2: toluene-4-sulfonic acid / methanol / 0.75 h / 135 °C / Microwave irradiation
  • 13
  • [ 329221-38-7 ]
  • [ 2032394-53-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide / methanol; water / 3 h / Reflux 2: toluene-4-sulfonic acid / methanol / 0.75 h / 135 °C / Microwave irradiation
  • 14
  • [ 329221-38-7 ]
  • [ 2032394-54-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide / methanol; water / 3 h / Reflux 2: toluene-4-sulfonic acid / methanol / 0.75 h / 135 °C / Microwave irradiation
  • 15
  • [ 329221-38-7 ]
  • [ 2032394-55-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide / methanol; water / 3 h / Reflux 2: toluene-4-sulfonic acid / methanol / 0.75 h / 135 °C / Microwave irradiation
  • 16
  • [ CAS Unavailable ]
  • [ 329221-38-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sulfur; morpholine / ethanol / 6 h / 20 °C 2: triethylamine / dichloromethane / 6 h / 0 - 20 °C
Same Skeleton Products
Historical Records