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[ CAS No. 172678-67-0 ] {[proInfo.proName]}

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Chemical Structure| 172678-67-0
Chemical Structure| 172678-67-0
Structure of 172678-67-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 172678-67-0 ]

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Product Details of [ 172678-67-0 ]

CAS No. :172678-67-0 MDL No. :MFCD16036490
Formula : C12H11NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :ROKNTXACUCMRQU-UHFFFAOYSA-N
M.W : 233.29 Pubchem ID :9899456
Synonyms :

Calculated chemistry of [ 172678-67-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.17
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.64
TPSA : 67.43 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 3.17
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 3.86
Consensus Log Po/w : 2.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.0691 mg/ml ; 0.000296 mol/l
Class : Soluble
Log S (Ali) : -4.26
Solubility : 0.0129 mg/ml ; 0.0000554 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.3
Solubility : 0.0117 mg/ml ; 0.0000501 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.77

Safety of [ 172678-67-0 ]

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

Application In Synthesis of [ 172678-67-0 ]

* 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 [ 172678-67-0 ]

[ 172678-67-0 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 172678-67-0 ]
  • [ 859485-91-9 ]
  • 2
  • [ 172678-67-0 ]
  • [ 10058-38-5 ]
YieldReaction ConditionsOperation in experiment
81.8% With sodium hydroxide; In methanol; at 20℃; for 2h; To a solution of 1-3 (3.2 g, 13.8 mmol) in MeOH (50 mL) was added Sodium hydroxide solution (130 mL, 4 M). The reaction mixture was stirred at room temperature for 2 hours and concentrated under reduced pressure to remove MeOH. The aqueous phase was acidified with aqueous HCl (1 M) till pH=3 and the mixture was extracted with EtOAc, dried with anhydrous Na2SO4, filtered and concentrated to give the crude product. The crude product was purified by silica gel chromatography eluted to give product 1-4 (2.3 g, 81.8%). (0127) MS m/z [ESI]: 206.0 [M+1].
68% With water; lithium hydroxide; In tetrahydrofuran; at 20℃; for 6h; To a stirring solution of compound 111 (1 g, 4.28 mmol) in THF: H2O (1: 1, 20 mL) was added lithium hydroxide monohydrate (515 mg, 21.45 mmol) at room temperature and stirred for 6 h. The reaction was monitored by TLC; after completion of the reaction, the volatiles were removed in vacuo and the pH of the aqueous layer was neutralized with 1 N aqueous HCl. The precipitated solid was filtered and dried in vacuo to afford compound 112 (600 mg, 68%) as pale yellow solid. TLC: 30% EtOAc/ hexanes (Rf: 0.1); 1H NMR (DMSO-d6, 400 MHz): delta 7.93 (s, 1H), 7.92-7.88 (m, 2H), 7.51-7.43 (m, 3H); LCMS Calculated for C10H7NO2S: 205.02; LCMS observed: 206.1 (M+1)+.
  • 3
  • [ 33142-21-1 ]
  • [ 172678-67-0 ]
  • 5
  • sodium-salt of 2-chloro-3-oxo-propionic acid ethyl ester [ No CAS ]
  • [ 172678-67-0 ]
  • 6
  • [ 4504-12-5 ]
  • [ 2227-79-4 ]
  • [ 172678-67-0 ]
  • 7
  • [ 4504-12-5 ]
  • [ 2227-79-4 ]
  • (4R,5R)-2-Phenyl-4-phenylamino-4,5-dihydro-thiazole-5-carboxylic acid ethyl ester [ No CAS ]
  • (4S,5R)-2-Phenyl-4-phenylamino-4,5-dihydro-thiazole-5-carboxylic acid ethyl ester [ No CAS ]
  • [ 172678-67-0 ]
  • 8
  • [ 172678-67-0 ]
  • [ 859471-93-5 ]
  • 10
  • [ 172678-67-0 ]
  • dimethyl-(2-phenyl-thiazol-5-ylmethyl)-amine [ No CAS ]
  • 11
  • [ 172678-67-0 ]
  • diethyl-(2-phenyl-thiazol-5-ylmethyl)-amine [ No CAS ]
  • 14
  • α-formyl-α-chloroacetate [ No CAS ]
  • [ 2227-79-4 ]
  • [ 172678-67-0 ]
YieldReaction ConditionsOperation in experiment
15% In ethanol; Step 20a A solution of alpha-formyl-alpha-chloroacetate (9.34 g, 49.5 mmol, 1 eq) and thiobenzamide (6.79 g, 49.5 mmol, 1 eq) in EtOH (37.0 mL) is refluxed for 1 hr. The solution changes from an orange/brown color to a deep green. This solution is washed with water and extracted with CH2Cl2. The organic fraction is dried over Na2SO4, filtered, and the solvent removed in vacuo. The product is purified by column chromatography using a Biotage Flash 40M column (20% hexanes/EtOAc) to give ethyl 2-phenyl-thiazole-5-carboxylate as a deep orange oil (1.82 g, 15%). MS (ESI) for C12H13NO3S m/z 252.1 (M+H)+.
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