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[ CAS No. 6950-43-2 ] {[proInfo.proName]}

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Chemical Structure| 6950-43-2
Chemical Structure| 6950-43-2
Structure of 6950-43-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6950-43-2 ]

CAS No. :6950-43-2 MDL No. :MFCD00093013
Formula : C7H4BrNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :FNINYRSNPGPWEL-UHFFFAOYSA-N
M.W : 246.02 Pubchem ID :248528
Synonyms :

Calculated chemistry of [ 6950-43-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.92
TPSA : 83.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.89
Log Po/w (XLOGP3) : 2.19
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : -0.22
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.273 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (Ali) : -3.57
Solubility : 0.0663 mg/ml ; 0.00027 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.01
Solubility : 2.4 mg/ml ; 0.00977 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 6950-43-2 ]

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 [ 6950-43-2 ]

* 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 [ 6950-43-2 ]

[ 6950-43-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 52414-98-9 ]
  • [ 6950-43-2 ]
YieldReaction ConditionsOperation in experiment
79.7% With potassium permanganate; In water; at 50℃; a 21.6g (0.1mol) of 2-nitro-nitration step to give 5-bromo-toluene was added 100mL of water was added with stirringand heated to 50 , 800g 5wt% was added potassium permanganate (0.253 mol) solution, the reaction incubated , the precipitate was removed by filtration, the filtrate wasadjusted with hydrochloric acid 1 + l pH<1 the precipitate was collected and dried to give 2-nitro-5-bromo - acid 19.6g (0.0797mol), a yield of79.7%,
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