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[ CAS No. 57863-69-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 57863-69-1
Chemical Structure| 57863-69-1
Chemical Structure| 57863-69-1
Structure of 57863-69-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 57863-69-1 ]

CAS No. :57863-69-1 MDL No. :MFCD28009845
Formula : C8H3BrCl2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MMGMYZMTUVIVSU-UHFFFAOYSA-N
M.W : 281.92 Pubchem ID :15320483
Synonyms :

Calculated chemistry of [ 57863-69-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.51
TPSA : 34.14 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 3.63
Log Po/w (WLOGP) : 3.21
Log Po/w (MLOGP) : 2.62
Log Po/w (SILICOS-IT) : 3.54
Consensus Log Po/w : 3.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.08
Solubility : 0.0232 mg/ml ; 0.0000824 mol/l
Class : Moderately soluble
Log S (Ali) : -4.03
Solubility : 0.026 mg/ml ; 0.0000923 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.38
Solubility : 0.0119 mg/ml ; 0.0000422 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 57863-69-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 57863-69-1 ]

* 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 [ 57863-69-1 ]
  • Downstream synthetic route of [ 57863-69-1 ]

[ 57863-69-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 67-56-1 ]
  • [ 57863-69-1 ]
  • [ 51760-21-5 ]
YieldReaction ConditionsOperation in experiment
93% for 18 h; 5-Bromobenzene-1,3-dicarboxylic acid (1.OOg, 4.O8mmol) was dissolved in DCM(2OmL) and oxalyl chloride (876uL, 10.2mmol) and DIVIF (200uL) were added. The reaction mixture was stirred for 2h and concentrated in vacuo. The residue was dissolved in MeOH (2OmL), stirred for 18h and partitioned between DCM (lOOmL) and sat aq Na2CO3 (5OmL). The aqueous fraction was extracted with DCM (5OmL) and the combined organic fractions were dried (Mg504) and concentrated in vacuo. The residuewas purified by column chromatography to give the title compound (1.04g, 93percent) as a white solid. LCMS: ES 272.9, 274.9 [IVIHf.
1.04 g at 20℃; for 18 h; 5-Bromobenzene-l,3-dicarboxylic acid (l.OOg, 4.08mmol) was dissolved in DCM (20mL) and oxalyl chloride (876uL, 10.2mmol) and DMF (200uL) were added. The reaction mixture was stirred for 2h and concentrated in vacuo. The residue was dissolved in MeOH (20mL), stirred for 18h and partitioned between DCM (lOOmL) and sat aq Na2CC>3 (50mL). The aqueous fraction was extracted with DCM (50mL) and the combined organic fractions were dried (MgS04) and concentrated in vacuo. The residue was purified by column chromatography to give the title compound (1.04g, 93percent) as a white solid. LCMS: ES+ 272.9, 274.9 [MH]+.
Reference: [1] Patent: WO2014/20351, 2014, A1, . Location in patent: Paragraph 14
[2] Patent: WO2014/20350, 2014, A1, . Location in patent: Page/Page column 28
  • 2
  • [ 57863-69-1 ]
  • [ 160892-07-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 6, p. 1417 - 1420
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