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[ CAS No. 35120-18-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 35120-18-4
Chemical Structure| 35120-18-4
Structure of 35120-18-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 35120-18-4 ]

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Product Details of [ 35120-18-4 ]

CAS No. :35120-18-4 MDL No. :MFCD00001322
Formula : C7H11BrO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UTVNSHXHFRIXMM-UHFFFAOYSA-N
M.W : 207.07 Pubchem ID :97595
Synonyms :

Calculated chemistry of [ 35120-18-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.84
TPSA : 26.3 ?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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.39 mg/ml ; 0.00671 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.44 mg/ml ; 0.00695 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.32
Solubility : 0.998 mg/ml ; 0.00482 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 35120-18-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 35120-18-4 ]

* 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 [ 35120-18-4 ]

[ 35120-18-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 35120-18-4 ]
  • [ 402-17-5 ]
  • 2-isopropyl-7-(trifluoromethyl)-4H-benzoxazin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% In N,N-dimethyl-formamide; at 80℃; for 2h; General procedure: In a 50 mL round-bottomed flask, 5 g of 2-nitro-5-(trifluoromethyl)phenol (24 mmol; 1 eq) and 6 g of ethyl 1-bromocyclobutanecarboxylate (29 mmol; 1.2 eq) were diluted in 25 mL of DMF. The reaction medium was heated for 6 h at 120 C, 3 days at RT and then 48 h at 120 C. 200 mL of water were added to the reaction medium. The basic aqueous phase was extracted with EtOAc, and the organic phase obtained was washed with water and then dried over MgSO4, filtered and concentrated. 6 .79 g of reaction crude product containing 26% of the crude compound as a mixture with the starting phenol were obtained. This mixture was used directly in the next step. The compound was synthesized according to the protocol described in preparation 68 at 80 C. for 2 h, from 2-bromo-N-[2-hydroxy-4-(trifluoromethyl)phenyl] -3-meth- ylbutanamide (preparation 280), to give 1.9 g of the title compound in the form of a beige powder.12039] Yld: 85%. j2040] ‘H NMR (300 MHz, DMSO-d5) ?ppm 0.94 (d,J=6.8 Hz, 3H) 1.03 (d, J=6.8 Hz, 3H) 2.12-2.27 (m, 1H) 4.49(d, J=5.3 Hz, 1H) 6.99-7.07 (m, 1H) 7.25-7.34 (m, 2H) 11.03(brs, NH).12041] LC-MS: mlz (M-H): 258.
  • 2
  • [ 35120-18-4 ]
  • [ 402-17-5 ]
  • ethyl 1-[2-nitro-5-(trifluoromethyl)phenyloxy]cyclobutanecarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide; at 120℃; for 54h; In a 50 mL round-bottomed flask, 5 g of 2-nitro-5-(trifluoromethyl)phenol (24 mmol; 1 eq) and 6 g of ethyl 1-bromocyclobutanecarboxylate (29 mmol; 1.2 eq) were diluted in 25 mL of DMF. The reaction medium was heated for 6 h at 120 C, 3 days at RT and then 48 h at 120 C. 200 mL of water were added to the reaction medium. The basic aqueous phase was extracted with EtOAc, and the organic phase obtained was washed with water and then dried over MgSO4, filtered and concentrated. 6 .79 g of reaction crude product containing 26% of the crude compound as a mixture with the starting phenol were obtained. This mixture was used directly in the next step. LC-MS: m/z (M+H)+: 334.
  • 3
  • [ 35120-18-4 ]
  • [ 74420-05-6 ]
  • C15H18N2O2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% To a 100 mL reaction vial was added 4-chloro-1-methyl-1H-pyrrole [2,3-b]pyridine (2.29 g, 10 mmol).Sodium sulfide (1.17 g, 15 mmol), N-methylpyrrolidone (30 mL), Heat to 80 C and stir the reaction for 3 hours. Then, cesium carbonate (6.52 g, 20 mmol) was added to the reaction flask. And 2-bromocyclobutylacetate (2.15 g, 11 mmol), Continue to react at 100 C for 2 hours, After completion of the reaction, water (150 mL) was added, and the mixture was extracted three times with ethyl acetate (3×100 ml). The organic layers are combined and washed with saturated brine. Dry with sodium sulfate and filter. After rotary distillation, the intermediate was obtained as an intermediate 50.3 (2.11 g), yield 60%.
  • 4
  • [ 35120-18-4 ]
  • [ 74420-05-6 ]
  • C13H14N2O2S [ No CAS ]
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