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[ CAS No. 133972-63-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 133972-63-1
Chemical Structure| 133972-63-1
Chemical Structure| 133972-63-1
Structure of 133972-63-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 133972-63-1 ]

CAS No. :133972-63-1 MDL No. :MFCD09878864
Formula : C10H8N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :JVDCBFYWWGXIRC-UHFFFAOYSA-N
M.W : 220.25 Pubchem ID :11535888
Synonyms :

Calculated chemistry of [ 133972-63-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 58.62
TPSA : 90.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 2.58
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 2.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.125 mg/ml ; 0.000569 mol/l
Class : Soluble
Log S (Ali) : -4.24
Solubility : 0.0126 mg/ml ; 0.0000572 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.126 mg/ml ; 0.00057 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.52

Safety of [ 133972-63-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 133972-63-1 ]

* 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 [ 133972-63-1 ]

[ 133972-63-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 133972-63-1 ]
  • [ 33142-18-6 ]
YieldReaction ConditionsOperation in experiment
In water at 60℃; pH's from -1.00 to 4.71;
  • 2
  • [ 133972-64-2 ]
  • [ 133972-63-1 ]
YieldReaction ConditionsOperation in experiment
52% With sodium hydroxide Ambient temperature;
22% With lithium hydroxide; water In tetrahydrofuran at 60℃; for 12h; 65B Step 65B: A stirred solution of 65a (120 mg, 0.513 mmol) in a mixture of 1M aq LIOH (2 mL) and THF (2 mL) was heated at 60 °C in a sealed tube for 12 h. The reaction mixture was cooled to room temperature and the aqueous layer was separated, acidified to pH 2.0 and extracted with EtOAc (2 x 20 mL). The combined organic layers were dried (MGS04), filtered and the solvent was removed in vacuo to give 65-1 (25 mg, 22%) as a cream solid which was used without further purification : IH-NMR (300MHZ, DMSO-D6) 8 7.77 (1H, s), 7.47-7. 53 (2H, M), 7.20-7. 28 (2H, M) and 6.96 (1H, dd, J = 7.7, 7.7Hz) ; LC-MS 221.0 (MH+).
Stage #1: methyl 2-phenylaminothiazole-5-carboxylate With lithium hydroxide In methanol; water at 20 - 50℃; for 3h; Stage #2: With hydrogenchloride In methanol; water 2-Anilino-1,3-thiazole-5-carboxylic Acid (4-4); Methyl 2-anilino-1,3-thiazole-5-carboxylate (4-3, 0.200 g, 0.854 mmol) was dissolved in 4 mL of 3:1 MeOH/water. Lithium hydroxide hydrate (0.179 g, 4.27 mmol) was added and the reaction was stirred at ambient temperature for 1 hour. The mixture was heated to 50° C. for 2 hours and was then cooled and diluted with water. The solution was adjusted to pH 4 with 1M aqueous HCl. A precipitate formed which was filtered and washed with water. 1H NMR (DMSO-4) δ 12.8 (bs, 1H), 10.7 (s, 1H), 7.6 (d, 2H), 7.4 (t, 2H), 7.0 (t, 1H). MS [M+H]+=221.1.
  • 3
  • [ 103-85-5 ]
  • [ 133972-63-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 38 percent / ethanol / 1 h / Heating 2: 52 percent / NaOH / Ambient temperature
  • 4
  • [ 133972-63-1 ]
  • [ 100-46-9 ]
  • 2-Anilino-N-benzyl-1,3-thiazole-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In DMF (N,N-dimethyl-formamide) for 3h; 2-Anilino-N-benzyl-1.3-thiazole-5-carboxamide (4-5); 2-Anilino-1,3-thiazole-5-carboxylic acid (4-4, 0.025 g, 0.11 mmol), 1-(3-dimethylaminopropyl)3-ethylcarbodiimide hydrochloride (0.024 g, 0.13 mmol), 1-hydroxy-7-azabenzotriazole (0.016 g, 0.11 mol) and benzylamine (0.014 mL, 0.13 mmol) were dissolved in 1 mL dimethylformamide. After 3 hours the reaction was purified by reverse phase preparative HPLC followed by flash column chromatography to afford the pure title compound. 1H NMR (CD3OD) δ 7.81 (s, 1H), 7.53 (d, 2H, J=8.9 Hz), 7.35-7.22 (m, 7H), 7.04 (t, 1H, J=7.3 Hz), 4.50 (s, 2H). MS [M+H]+=310.0.
  • 5
  • [ 506-59-2 ]
  • [ 133972-63-1 ]
  • 2-Anilino-N,N-dimethyl-1,3-thiazole-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In DMF (N,N-dimethyl-formamide) 2-Anilino-N,N-dimethyl-1,3-thiazole-5-carboxamide (4-6); 2-Anilino-1,3-thiazole-5-carboxylic acid (4-4, 0.025 g, 0.11 mmol), 1-(3-dimethylaminopropyl)3-ethylcarbodiimide hydrochloride (0.024 g, 0.13 mmol), 1-hydroxy-7-azabenzotriazole (0.016 g, 0.11 mol), dimethylamine hydrochloride (0.010 g, 0.10 mmol) and N,N-diisopropylethylamine (0.016 g, 0.13 mmol) were dissolved in 1 mL dimethylformamide. The reaction was stirred overnight and was then concentrated in vacuo. The residue was purified by flash column chromatography (gradient elution using 50% to 80% ethyl acetate in dichloromethane) to afford the pure title compound. 1H NMR (CDCl3) δ 7.84 (bs, 1H), 7.58 (s, 1H), 7.43-7.34 (m, 4H), 7.17-7.10 (m, 1H), 3.2 (s, 6H). MS [M+H]+=248.1.
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