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[ CAS No. 608-30-0 ] {[proInfo.proName]}

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Chemical Structure| 608-30-0
Chemical Structure| 608-30-0
Structure of 608-30-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 608-30-0 ]

CAS No. :608-30-0 MDL No. :MFCD00007638
Formula : C6H5Br2N Boiling Point : No data available
Linear Structure Formula :- InChI Key :XIRRDAWDNHRRLB-UHFFFAOYSA-N
M.W : 250.92 Pubchem ID :69098
Synonyms :

Calculated chemistry of [ 608-30-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.25
TPSA : 26.02 ?2

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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 2.8
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.54
Solubility : 0.0724 mg/ml ; 0.000289 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.383 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.0448 mg/ml ; 0.000179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.32

Safety of [ 608-30-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H315-H317-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 608-30-0 ]

* 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 [ 608-30-0 ]
  • Downstream synthetic route of [ 608-30-0 ]

[ 608-30-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 608-30-0 ]
  • [ 1435-54-7 ]
YieldReaction ConditionsOperation in experiment
29%
Stage #1: at 0 - 10℃; for 1 h;
Stage #2: at 0 - 220℃; for 3 h;
Step 1:
1,3-dibromo-2-fluorobenzene
To a mixture of 2,6-dibromoaniline (5.0 g, 20 mmol) and HCl (12 N, 10 mL) was added NaNO2 (2.1 g, 30 mmol) at 0° C.
The reaction mixture was stirred at 0-10° C. for 1 h, and then NH4BF4 solution (4.2 g, 40 mmol) was added dropwise.
The reaction mixture was stirred at 0-10° C. for 1 h.
The precipitate was filtered and dried.
The residue obtained was heated to 220° C. for 2 h, cooled to rt and dissolved with EA (150 mL), washed with NaOH (2 N, 200 mL).
The organic layer was dried over Na2SO4, filtered and concentrated under reduced pressure to give 1,3-dibromo-2-fluorobenzene (1.45 g, yield 29percent).
Reference: [1] Patent: US2013/131016, 2013, A1, . Location in patent: Paragraph 0352; 0353
[2] Acta Chimica Academiae Scientiarum Hungaricae, 1957, vol. 10, p. 227,229
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