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[ CAS No. 621-37-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 621-37-4
Chemical Structure| 621-37-4
Structure of 621-37-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 621-37-4 ]

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Product Details of [ 621-37-4 ]

CAS No. :621-37-4 MDL No. :MFCD00004337
Formula : C8H8O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FVMDYYGIDFPZAX-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :12122
Synonyms :

Calculated chemistry of [ 621-37-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.01
TPSA : 57.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.02
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 1.0

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.59
Solubility : 3.91 mg/ml ; 0.0257 mol/l
Class : Very soluble
Log S (Ali) : -1.64
Solubility : 3.47 mg/ml ; 0.0228 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.58
Solubility : 3.97 mg/ml ; 0.0261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.15

Safety of [ 621-37-4 ]

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

Application In Synthesis of [ 621-37-4 ]

* 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 [ 621-37-4 ]

[ 621-37-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 60211-57-6 ]
  • [ 621-37-4 ]
  • [ 29022-11-5 ]
  • resin-bound phenol [ No CAS ]
  • {2-[3-(3,5-dichloro-benzyloxy)-phenyl]-acetylamino}-acetic acid [ No CAS ]
  • 2
  • [ 30235-28-0 ]
  • [ 621-37-4 ]
  • methanesulfonic acid 3-[(4-pyridin-4-yl-thiazol-2-ylcarbamoyl)-methyl]-phenyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% With N-(1-methanesulfonyl) benzotriazole; triethylamine; In tetrahydrofuran; at 160℃; for 0.166667h;Microwave; Methanesulfonic acid 3- [ (4-PYRIDIN-4-YL-THIAZOL-2-YLCARBAMOYL)-METHYL]- phenyl ester: 4- (4-PYRIDYL)-2-AMINOTHIAZOLE (317 mg, 1.79 MMOL), 3-HYDROXYPHENYLACETIC acid (343 mg, 2.25 mmol) and N- (1-METHANESULFONYL) benzotriazole (927 mg, 4.70 mmol) were placed in a microwave reaction vessel (Personal Chemistry, Uppsala, Sweden). THF (2 mL) was added followed by triethylamine (1.24 mL, 8.93 mmol) and the mixture heated in the sealed tube at 160C for 10 minutes. Upon cooling to room temperature the solvent was concentrated and ethanol added. The mixture was stored at -20C and then the precipitated product was filtered, washed with ethanol and dried. (910 mg, 65%). LH NMR (500 MHz, DMSO-d6) 12.62 (1H, s), 8.63 (2H, d), 7.98 (1H, s), 7.84 (2H, d), 7.47 (1H, m), 7.36 (2H, m), 7.27 (1H, m), 3.89 (2H, s), 3.40 (3H, s). LC-MS Rt = 2.1 min, [M+H] + = 390, [M-H]-= 388.
  • 3
  • [ 621-37-4 ]
  • [ 146137-78-2 ]
  • [ 1182350-33-9 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In tetrahydrofuran; acetonitrile; at 70℃; for 72h; Step 1: [3-(2-Formyl-4-trifluoromethyl-phenoxy)-phenyll -acetic acid[00412] 3-Hydroxyphenylacetic acid (1.Og, 5.2mmol), 2-fluoro-5-(trifluoromethyl)benzaldehyde (l.Og, 6.6mmol), and potassium carbonate (2.2g, 15.6mmol) were combined in THF (2OmL) and MeCN (2OmL) and heated to 700C for 3 days. After acidic work-up, the crude material was purified by silica gel chromatography (20-100% EtO Ac in hexanes) to give the desired product (0.25g).
Example 12: Synthesis of (3-{2-|((lS^R)-2-Hydroxy-l-methyl-2-phenyl-ethylamino)-mcthyll- 4-trifluoromethyl-phenoxy}-phcnyl)-acetic acid (Compound 1-12); Step 1: [3-(2-Formyl-4-trifluoromethyl-phenoxy)-phenyl]-acetic acid; [00425] 3-Hydroxyphenylacetic acid (Ig, 5.2mmol), 2-fluoro-5-(trifluoromethyl)benzaldehyde (Ig, 6.6mmol), and potassium carbonate (2.2g, 15.6mmol) were combined in THF (2OmL) and MeCN (2OmL), and the reaction was stirred at 70C for 3 days. After acidic workup, the crude material was purified by silica gel chromatography (20-100% EtOAc in hexanes) to give the title compound.
  • 4
  • [ 30235-28-0 ]
  • [ 621-37-4 ]
  • [ 692870-92-1 ]
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