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[ CAS No. 331646-98-1 ] {[proInfo.proName]}

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Chemical Structure| 331646-98-1
Chemical Structure| 331646-98-1
Structure of 331646-98-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 331646-98-1 ]

CAS No. :331646-98-1 MDL No. :MFCD06738735
Formula : C8H4BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YRJWMRDVBYWGKK-UHFFFAOYSA-N
M.W : 242.03 Pubchem ID :25419109
Synonyms :

Calculated chemistry of [ 331646-98-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.8
TPSA : 63.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 2.74
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.249 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.542 mg/ml ; 0.00224 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.0239 mg/ml ; 0.0000989 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.56

Safety of [ 331646-98-1 ]

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

Application In Synthesis of [ 331646-98-1 ]

* 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.

  • Upstream synthesis route of [ 331646-98-1 ]
  • Downstream synthetic route of [ 331646-98-1 ]

[ 331646-98-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 32315-10-9 ]
  • [ 20776-51-6 ]
  • [ 331646-98-1 ]
YieldReaction ConditionsOperation in experiment
81% at 70℃; for 12 h; General procedure: A 500 mL single neck round-bottomed flask equipped with a football-shaped PTFE stirring bar (16 mm × 37 mm) was chargedwith 2-amino-5-bromobenzoic acid (10.0 g, 46.3 mmol,1.0 equiv) followed by the addition of tetrahydrofuran (230 mL,0.2 molar) and solid triphosgene (13.7 g, 46.3 mmol, 1.0 equiv)resulting in a suspension. The reaction vessel was placed into afitted metal heating mantle and the neck was equipped with a24/40 Liebig condenser. The suspension was stirred (500 rpm)and the heating mantle set to 70 °C. The suspension becamehomogenous before a white solid precipitated out after about30 minutes at 70 °C. The heterogeneous reaction mixture wasaged for 12 hours then cooled to room temperature (25 °C). Theslurry was poured into a 600 mL beaker equipped with overheadmechanical stirrer (PTFE 75 mm paddle) containing250 mL of deionized water. With vigorous stirring, the mixturebecame homogenous followed by precipitation of a pale whitesolid. The solid was collected by vacuum filtration on aBüchner funnel (7.6 cm diameter) with Whatman 1 filter paper(70 mm) and air pulled through for 5 minutes. The material was transferred to a 250 mL Erlenmeyer flask equipped with cylindricalstir bar and 50 mL of methanol was added. The slurrywas stirred for 10 minutes and then collected by vacuum filtration.The filter cake was dried under vacuum (0.1 mmHg at 25 °C) for 12 hours to afford 9b as a white powder (90percent yield).
Reference: [1] Beilstein Journal of Organic Chemistry, 2018, vol. 14, p. 2529 - 2536
[2] Journal of Agricultural and Food Chemistry, 2015, vol. 63, # 31, p. 6883 - 6889
[3] Patent: WO2016/206101, 2016, A1, . Location in patent: Page/Page column 58
  • 2
  • [ 115666-21-2 ]
  • [ 331646-98-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 43, p. 7455 - 7457
  • 3
  • [ 20780-74-9 ]
  • [ 331646-98-1 ]
Reference: [1] Catalysis Science and Technology, 2015, vol. 5, # 10, p. 4830 - 4838
  • 4
  • [ 331646-98-1 ]
  • [ 437998-34-0 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2015, vol. 63, # 31, p. 6883 - 6889
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