Home Cart 0 Sign in  
X

[ CAS No. 350996-89-3 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 350996-89-3
Chemical Structure| 350996-89-3
Chemical Structure| 350996-89-3
Structure of 350996-89-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 350996-89-3 ]

Related Doc. of [ 350996-89-3 ]

Alternatived Products of [ 350996-89-3 ]

Product Details of [ 350996-89-3 ]

CAS No. :350996-89-3 MDL No. :MFCD01114969
Formula : C8H12N2OS Boiling Point : -
Linear Structure Formula :- InChI Key :VZADYXDHUSEPID-UHFFFAOYSA-N
M.W :184.26 g/mol Pubchem ID :1093119
Synonyms :

Calculated chemistry of [ 350996-89-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.38
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.56
TPSA : 97.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 1.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.836 mg/ml ; 0.00454 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.0524 mg/ml ; 0.000284 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.08
Solubility : 1.54 mg/ml ; 0.00838 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 350996-89-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319-H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 350996-89-3 ]

* 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 [ 350996-89-3 ]

[ 350996-89-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 107-87-9 ]
  • [ 107-91-5 ]
  • [ 350996-89-3 ]
YieldReaction ConditionsOperation in experiment
5% With sulfur; diethylamine In ethanol at 20℃; 48.a Example 48 4-Ethyl-5-methyl-2-(2-(3-(trifluoromethyl)-4,5,6,7-tetrahvdroindazole-1-yl)acetamido) thiophene-3-carboxamidea) 2-Amino-4-ethyl-5-methylthiophene-3-carboxamide2-pentanone (1.52 g, 17.6 mmol), cyanoacetamide (1.50 g, 17.6 mmol) and sulphur (560 mg, 17.6mmol) were stirred in EtOH (6 ml_). Diethylamine (2 mL, 19.4 mmol) was added and the reaction stirred at RT overnight. Water (20 mL) was added and the precipitate filtered off and washed with heptane (100 mL) to give the product as a cream solid (150 mg, 0.81 mmol, 5 %).1 H NMR (400MHz, CDCI3): δ 1.17 (t, 3H), 2.18 (s, 3H), 2.61 (q,2H), 5.48 (bs,2H), 5.84(bs, 2H).
With sulfur; diethylamine In ethanol Reflux;
  • 2
  • [ 350996-89-3 ]
  • [ 333309-21-0 ]
  • 4-ethyl-5-methyl-2-(2-(3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-1-yl)acetamido)thiophene-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 2-amino-4-ethyl-5-methylthiophene-3-carboxamide; 2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetic acid at 120℃; Microwave irradiation; Stage #2: With trifluoroacetic acid In dichloromethane at 20℃;
Historical Records