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Chemical Structure| 35120-18-4 Chemical Structure| 35120-18-4
Chemical Structure| 35120-18-4

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CAS No.: 35120-18-4

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Product Details of [ 35120-18-4 ]

CAS No. :35120-18-4
Formula : C7H11BrO2
M.W : 207.07
SMILES Code : CCOC(=O)C1(Br)CCC1
MDL No. :MFCD00001322
Boiling Point : No data available
InChI Key :UTVNSHXHFRIXMM-UHFFFAOYSA-N
Pubchem ID :97595

Safety of [ 35120-18-4 ]

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

Calculated chemistry of [ 35120-18-4 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

26.3 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.38
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.98
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.87
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.73
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.21
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.03

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.17
Solubility 1.39 mg/ml ; 0.00671 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.16
Solubility 1.44 mg/ml ; 0.00695 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.32
Solubility 0.998 mg/ml ; 0.00482 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.16 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 2.21

Application In Synthesis [ 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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