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[ CAS No. 6633-61-0 ] {[proInfo.proName]}

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Chemical Structure| 6633-61-0
Chemical Structure| 6633-61-0
Structure of 6633-61-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6633-61-0 ]

CAS No. :6633-61-0 MDL No. :MFCD03788562
Formula : C5H6N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :UJNNCGWBDJHCEM-UHFFFAOYSA-N
M.W : 158.18 Pubchem ID :238005
Synonyms :

Calculated chemistry of [ 6633-61-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.8
TPSA : 93.45 ?2

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) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 0.79
Log Po/w (WLOGP) : 0.52
Log Po/w (MLOGP) : -0.54
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.56
Solubility : 4.39 mg/ml ; 0.0278 mol/l
Class : Very soluble
Log S (Ali) : -2.33
Solubility : 0.734 mg/ml ; 0.00464 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.0
Solubility : 15.9 mg/ml ; 0.1 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 6633-61-0 ]

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

Application In Synthesis of [ 6633-61-0 ]

* 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 [ 6633-61-0 ]

[ 6633-61-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 6633-61-0 ]
  • [ 52499-04-4 ]
YieldReaction ConditionsOperation in experiment
49% With ammonia; In water; at 50℃; for 72h; Example 12 (E)-2-[2-(3-Chloro-4-methanesulfonyl-phenyl)-2-cyclohexyloxyimino-acetylamino]-thiazole-5-carboxylic acid amide 2-Amino-thiazole-5-carboxylic acid methyl ester (333 mg, 2.11 mmol) and a solution of concentrated ammonium hydroxide (4.2 mL) were combined and heated to 50 C. After stirring 72 h, the mixture was cooled, filtered and the filtrate was concentrated in vacuo to half the original volume. The precipitate was collected by filtration in vacuo and washed with water. Drying in vacuo afforded the desired product, 2-amino-thiazole-5-carboxylic acid amide (148 mg, 49%) as a tan solid that was used without further purification: LC-MS (ESI) m/e calcd for C4H5N3OS [M+] 103.02, found 286.9 [2M+H+]; H1-NMR (400 MHz, CD3OD) delta=7.59 (1H, s).
  • 2
  • [ 20656-61-5 ]
  • [ 17356-08-0 ]
  • [ 6633-61-0 ]
YieldReaction ConditionsOperation in experiment
44% A mixture of 2. 4g of g-2, water 20ml and 1.75g of thiourea was refluxed for 2 hours. The mixture was cooled to room temperature and 0.25g of norit was added and filtered. A solution of 2. 5N sodium hydroxide was added to the filtrate until neutral pH. The filtration yielded 1.23g (44%) of 2-aminothiazole-5-carboxylic acid methyl ester (g-3).
  • 3
  • [ 6633-61-0 ]
  • [ 18926-24-4 ]
  • [ 36324-81-9 ]
  • 4
  • [ 6633-61-0 ]
  • [ 4461-30-7 ]
  • [ 36324-80-8 ]
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