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[ CAS No. 6311-37-1 ] {[proInfo.proName]}

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Chemical Structure| 6311-37-1
Chemical Structure| 6311-37-1
Structure of 6311-37-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6311-37-1 ]

Related Doc. of [ 6311-37-1 ]

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Product Citations

Product Details of [ 6311-37-1 ]

CAS No. :6311-37-1 MDL No. :MFCD03407439
Formula : C7H6BrNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BFIVZIVVJNFTIQ-UHFFFAOYSA-N
M.W : 216.03 Pubchem ID :238935
Synonyms :

Calculated chemistry of [ 6311-37-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.51
TPSA : 63.32 ?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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.746 mg/ml ; 0.00345 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.789 mg/ml ; 0.00365 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.27
Solubility : 1.16 mg/ml ; 0.00536 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 6311-37-1 ]

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

Application In Synthesis of [ 6311-37-1 ]

* 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 [ 6311-37-1 ]

[ 6311-37-1 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 6311-37-1 ]
  • 4-amino-3-mercapto-benzoic acid-(2-diethylamino-ethyl ester) [ No CAS ]
  • 2
  • [ 74103-28-9 ]
  • [ 6311-37-1 ]
  • 3
  • [ 150-13-0 ]
  • [ 6311-37-1 ]
YieldReaction ConditionsOperation in experiment
70% With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 20℃; for 18h; 4-Amino-benzoic acid (100 mmol) was dissolved in DMF (50 mL) and iV-bromosuccinimide(100 mmol) was added. Stirred at ambient temperature for 18h, the reaction mixture was then poured into water (100 mL). The product was removed by filtration, washed with water and dried in vacuo to give 4-amino-3-bromo-benzoic acid.Yield: 70%IH NMR (D6-DMSO): 6.10 (s, 2H); 6.78 (d, IH); 7.63 (dd, IH); 7.89 (d, IH); 12.39 (br s,IH).
65 - 70% With N-Bromosuccinimide; In DMF (N,N-dimethyl-formamide); at 20℃; for 18h; 4-Amino-benzoic acid (100 mmol) was dissolved in DMF (50 mL) and N-bromo- succinimide (100 mmol) was added. Stirred at ambient temperature for 18h, the reaction mixture was then poured into water (100 mL). The product was removed by filtration, washed with water and dried in vacuo. Yield: 70% 1H NMR (D6-DMSO) : 6.10 (s, 2H); 6.78 (d, 1H); 7.63 (dd, 1H); 7.89 (d, 1H) ; 12.39 (br s, 1H).4-Amino-benzoic acid (100 mmol) was dissolved in DMF (100 mL) and N-bromo succinimide (100 mmol) was added portion wise. The orange reaction mixture was stirred over night at ambient temperature, then poured into water. The product was collected by filtration and re-crystallized from MeOH. Yield: 65% 1H NMR (D6-DMSO) : 6.09 (s, 2H); 6.81 (d, 1H); 7.13 (dd, 1H); 7.89 (d, 1H) ; 12.37 (br, 1H).
61% With hydrogen bromide; 2-methylpyridinium nitrate; at 90℃; for 12h;Green chemistry; General procedure: To a round bottom flask was added 5 mmol of acetophenone, 0.5 mmol of 2-methylpyridine nitrate and 5.5 mmol of 40 wt% HBr, 60 C under the open flask stir reaction 6h, The yield of alpha-bromoacetophenone was 95% The product was isolated by silica gel column chromatography (ethyl acetate / boiling point 60-90 C petroleum ether) at 200-300 mesh, The isolated yield was 88%.
  • 4
  • [ 6311-37-1 ]
  • [ 107-07-3 ]
  • 4-amino-3-bromo-benzoic acid-(2-chloro-ethyl ester) [ No CAS ]
  • 5
  • [ 6311-37-1 ]
  • (2R,4S)-2-Amino-4-fluoro-pentanedioic acid diisopropyl ester; hydrochloride [ No CAS ]
  • [ 194809-38-6 ]
  • 6
  • [ 10035-10-6 ]
  • [ 7722-84-1 ]
  • [ 150-13-0 ]
  • [ 6311-37-1 ]
  • [ 4123-72-2 ]
  • 9
  • [ 6311-37-1 ]
  • 3-(6-iodo-quinolin-8-yl)-phenylamine [ No CAS ]
  • 10
  • [ 6311-37-1 ]
  • 8-(3-iodo-phenyl)-quinolin-6-ylamine [ No CAS ]
  • 11
  • [ 6311-37-1 ]
  • 8-(3-nitro-phenyl)-quinolin-6-ylamine [ No CAS ]
  • 12
  • [ 6311-37-1 ]
  • 6-iodo-8-(3-nitro-phenyl)-quinoline [ No CAS ]
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