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Chemical Structure| 827-24-7 Chemical Structure| 827-24-7
Chemical Structure| 827-24-7

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CAS No.: 827-24-7

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Product Details of [ 827-24-7 ]

CAS No. :827-24-7
Formula : C7H7BrN2O2
M.W : 231.05
SMILES Code : NC1=C([N+]([O-])=O)C=C(C)C=C1Br
MDL No. :MFCD00209452
InChI Key :VFPKZASVVCBVMG-UHFFFAOYSA-N
Pubchem ID :2775306

Safety of [ 827-24-7 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 827-24-7 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 6
Fraction Csp3 0.14
Num. rotatable bonds 1
Num. H-bond acceptors 2.0
Num. H-bond donors 1.0
Molar Refractivity 52.33
TPSA ?

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

71.84 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.74
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

2.68
Log Po/w (WLOGP)?

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

2.26
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.

1.37
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

0.1
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.63

Water Solubility

Log S (ESOL):?

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

-3.26
Solubility 0.126 mg/ml ; 0.000543 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.

-3.84
Solubility 0.0333 mg/ml ; 0.000144 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

-2.67
Solubility 0.499 mg/ml ; 0.00216 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

 Yes
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

 Yes
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

 Yes
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.

-5.81 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

3.0 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)

 2.18

Application In Synthesis [ 827-24-7 ]

* 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 [ 827-24-7 ]

[ 827-24-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 827-24-7 ]
  • [ 70733-25-4 ]
YieldReaction ConditionsOperation in experiment
100% With ammonia hydrochloride; zinc powder; In tetrahydrofuran; methanol; at 40℃; for 1.0h; 2-bromo-4-methyl-6-nitroaniline (5.00 g, 21.64 mmol) was dissolved in MeOH(148 mL) and THF (18.50 mL). Ammonium chloride (23.15 g, 433 mmol) then zinc (14.15 g, 216 mmol) were added and the reaction mixture was heated to 40 C for lh. The reaction mixture was cooled to ambient temperature, concentrated in vacuo, re-dissolved in EtOAc and saturated Na2CO3, and stirred vigorously for 10 minutes. The mixture was filtered through a sintered glass funnel and washed with more EtOAc. Theorganic layer was further washed twice with water, washed with brine, dried with sodium sulfate, filtered, and concentrated in vacuo to yield Intermediate I-iSA (4.35 g, 21.63 mmol, 100 % yield). ‘H NMR (400MHz, CHLOROFORM-d) 6.81 (s, 1H), 6.48 (s, 1H), 3.66 (br. s., 2H), 3.46 (br. s., 2H), 2.19 (s, 3H). LC-MS: method H, RT = 0.93 mm, MS (ESI) m/z: 201.0 (M+H)
100% With ammonia hydrochloride; zinc powder; In tetrahydrofuran; methanol; at 40℃; for 1.0h; 2-bromo-4-methyl-6-nitroaniline (5.00 g, 21.64 mmol) was dissolved in MeOH (148 mL) and THF (18.50 mL). Ammonium chloride (23.15 g, 433 mmol) then zinc (14.15 g, 216 mmol) were added and the reaction mixture was heated to 40 C for lh. The reaction mixture was cooled to ambient temperature, concentrated in vacuo, re-dissolved in EtOAc and saturated Na2CO3, and stirred vigorously for 10 minutes. Themixture was filtered through a sintered glass funnel and washed with more EtOAc. The organic layer was further washed twice with water, washed with brine, dried with sodium sulfate, filtered, and concentrated in vacuo to yield Intermediate I-iSA (4.35 g, 21.63 mmol, 100 % yield). ‘H NMR (400MHz, CHLOROFORM-d) 6.81 (s, 1H), 6.48 (s, 1H), 3.66 (br. s., 2H), 3.46 (br. s., 2H), 2.19 (s, 3H). LC-MS: method H, RT = 0.93 mm,MS (ESI) m/z: 201.0 (M+H)
97% With hydrogenchloride; stannous chloride; In ethanol; water monomer; at 60℃; for 3.0h;Inert atmosphere; To a solution of Example 35a (20.0 g, 86.6 mmol, 1.0 eq) in EtOH (120 mL) and conc. HCl (40 mL) was added SnCl2 (97.4 g, 433 mmol, 5.0 eq). The reaction mixture was stirred at 60C for 3 h under N2. After cooled to room temperature, the mixture was poured into 2M NaOH aqueous solution (750 mL) at 0C. DCM (800 mL) was added to the mixture, and the white solid was removed by filtration. The organic layer was separated, and the aqueous phase was extracted with DCM (500 mL*2). The combined organic extracts were washed with brine, dried over Na2SO4, and concentrated. The crude was purified by silica gel flash column chromatography to afford the product Example 35b (16.8 g, 97% yield) as a yellow solid. LCMS [M+1]+ = 201.2.
67% With hydrogenchloride; stannous chloride; In ethanol; water monomer; at 60℃; for 3.0h;Inert atmosphere; To a solution of Intermediate la (84 g, 363.6 mmol) in EtOH (464 m ) and cone. HC1 (116 m ) was added SnCL (408g, 2.16 mol). The reaction mixture was stirred at 60C for 3 h under N2. After cooled to room temperature, the mixture was poured into 2M NaOH aqueous solution (750 mb) to pH = 12 at 0C. DCM (800 mb) was added to the mixture, and the white solid was removed by filtration. The organic layer was separated, and the aqueous phase was extracted with DCM (500 mb*2). The combined organic extracts were washed with brine, dried over Na2SC>4, and concentrated. The crude was purified by silica gel flash column chromatography (Petroleum Ether/EtOAc = 2/1) to afford the product Intermediate lb (49 g, 67% yield) as a yellow solid. ECMS [M+l] + = 201.2.
67% With hydrogenchloride; stannous chloride; In ethanol; water monomer; at 60℃; for 3.0h;Inert atmosphere; To a solution of Intermediate la (84 g, 363.6 mmol) in EtOH (464 m ) and cone. HC1 (116 m ) was added SnCL (408g, 2.16 mol). The reaction mixture was stirred at 60C for 3 h under N2. After cooled to room temperature, the mixture was poured into 2M NaOH aqueous solution (750 mb) to pH = 12 at 0C. DCM (800 mb) was added to the mixture, and the white solid was removed by filtration. The organic layer was separated, and the aqueous phase was extracted with DCM (500 mb*2). The combined organic extracts were washed with brine, dried over Na2SC>4, and concentrated. The crude was purified by silica gel flash column chromatography (Petroleum Ether/EtOAc = 2/1) to afford the product Intermediate lb (49 g, 67% yield) as a yellow solid. ECMS [M+l] + = 201.2.
35% With hydrogenchloride; tin(II) chloride dihydrochloride; In ethanol; at 60℃; for 4.0h;Inert atmosphere; In argon atmosphere, to an EtOH solution (100 mL) of commercially available 2-bromo-4-methyl-6-nitroaniline (5 g, 21.6 mmol) was added Tin(II) chloride dehydrate (16 g, 84.4 mmol) in small portions, followed by c.HCl (12 mL) dropwise over 10 min. The mixture was stirred at 60C for 4 h. On completion, the mixture was quenched with saturated NaHCO3 aqueous (50 mL) carefully, extracted with EA (3 × 50 mL). The combined organic layer was washed with brine, dried with anhydrous Na2SO4, evaporated at reduced pressure to give title compound as a red solid in 35% yield. 1H NMR (300 MHz, Chloroform-d) δ 6.51 (s, 1H), 6.38 (s, 1H), 4.26 (broad s, 4H), 2.07 (s, 3H).

 

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