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[ CAS No. 344-20-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 344-20-7
Chemical Structure| 344-20-7
Chemical Structure| 344-20-7
Structure of 344-20-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 344-20-7 ]

CAS No. :344-20-7 MDL No. :MFCD00002317
Formula : C6H3Br2FO Boiling Point : -
Linear Structure Formula :- InChI Key :RRAZCUUOWIDAJS-UHFFFAOYSA-N
M.W :269.89 Pubchem ID :67654
Synonyms :

Calculated chemistry of [ 344-20-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.82
TPSA : 20.23 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) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 3.54
Log Po/w (WLOGP) : 3.48
Log Po/w (MLOGP) : 3.41
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 3.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.19
Solubility : 0.0175 mg/ml ; 0.0000649 mol/l
Class : Moderately soluble
Log S (Ali) : -3.65
Solubility : 0.0605 mg/ml ; 0.000224 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.81
Solubility : 0.0422 mg/ml ; 0.000156 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 344-20-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 344-20-7 ]

* 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 [ 344-20-7 ]
  • Downstream synthetic route of [ 344-20-7 ]

[ 344-20-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 371-41-5 ]
  • [ 344-20-7 ]
  • [ 496-69-5 ]
YieldReaction ConditionsOperation in experiment
86%
Stage #1: With toluene-4-sulfonic acid In methanol for 0.166667 h;
Stage #2: With N-Bromosuccinimide In methanol for 0.416667 h;
General procedure: A solution of the starting material (~10 mmol) and pTsOH (10 mol percent) in MeOH (1.0 mL per mmol starting material) was stirred for 10 min, then a solution of NBS (100 mol percent; recrystallized from H2O) in MeOH (0.1 M) was added dropwise over 20 min from a foiled reaction flask. The reaction mixture was stirred for a further 5 min and then concentrated in vacuo. The resultant residue was purified using column chromatography (CH2Cl2, or 1percent MeOH in CH2Cl2). 3.3. Characterization of Products2-Bromo-4-methylphenol (10) [23]: 10.1 mmol; 1.73 g (92percent)
Reference: [1] Molecules, 2016, vol. 21, # 1,
  • 2
  • [ 344-20-7 ]
  • [ 62257-15-2 ]
Reference: [1] Patent: WO2008/104754, 2008, A1,
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