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[ CAS No. 103724-99-8 ] {[proInfo.proName]}

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Chemical Structure| 103724-99-8
Chemical Structure| 103724-99-8
Structure of 103724-99-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 103724-99-8 ]

CAS No. :103724-99-8 MDL No. :MFCD07780649
Formula : C8H8BrCl Boiling Point : -
Linear Structure Formula :- InChI Key :CFMPIQSLDJXNPD-UHFFFAOYSA-N
M.W : 219.51 Pubchem ID :5324738
Synonyms :

Calculated chemistry of [ 103724-99-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.08
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 4.73
Log Po/w (WLOGP) : 3.72
Log Po/w (MLOGP) : 4.25
Log Po/w (SILICOS-IT) : 4.06
Consensus Log Po/w : 3.88

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.62
Solubility : 0.00521 mg/ml ; 0.0000237 mol/l
Class : Moderately soluble
Log S (Ali) : -4.46
Solubility : 0.00762 mg/ml ; 0.0000347 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.65
Solubility : 0.00495 mg/ml ; 0.0000225 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.42

Safety of [ 103724-99-8 ]

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 [ 103724-99-8 ]

* 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 [ 103724-99-8 ]
  • Downstream synthetic route of [ 103724-99-8 ]

[ 103724-99-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 24596-18-7 ]
  • [ 103724-99-8 ]
YieldReaction ConditionsOperation in experiment
91%
Stage #1: With hydrogen bromide In water at 80℃;
Stage #2: With sodium nitrite In water at -10 - -5℃; for 0.666667 h;
Stage #3: With ferrous(II) sulfate heptahydrate; hydrogen bromide In water at -10 - 80℃; for 1.41667 h;
EXAMPLE 34-Chloro-2,6-dimethylbromobenzene; The procedure is as in Example 1, except that only 6.95 g [0.025 mol] of FeSO4.x.7H2O are used. This gives 20.7 g of an oil which, according to GC, contains 97.1percent 4-chloro-2,6-dimethylbromobenzene (91percent of theory).
Reference: [1] Patent: US2010/234652, 2010, A1, . Location in patent: Page/Page column 4
  • 2
  • [ 75-25-2 ]
  • [ 103724-96-5 ]
  • [ 103724-99-8 ]
Reference: [1] Synthesis, 1985, # 6/7, p. 647 - 649
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