Home Cart 0 Sign in  
X

[ CAS No. 949014-42-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 949014-42-0
Chemical Structure| 949014-42-0
Chemical Structure| 949014-42-0
Structure of 949014-42-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 949014-42-0 ]

Related Doc. of [ 949014-42-0 ]

Alternatived Products of [ 949014-42-0 ]
Product Citations

Product Details of [ 949014-42-0 ]

CAS No. :949014-42-0 MDL No. :MFCD20486270
Formula : C8H6BrFO3 Boiling Point : -
Linear Structure Formula :- InChI Key :DSLNYARFEZMGKA-UHFFFAOYSA-N
M.W : 249.03 Pubchem ID :24809659
Synonyms :

Calculated chemistry of [ 949014-42-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.55
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
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) : 1.68
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 2.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.257 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.376 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.229 mg/ml ; 0.00092 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 949014-42-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 949014-42-0 ]

* 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.

  • Downstream synthetic route of [ 949014-42-0 ]

[ 949014-42-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 394-42-3 ]
  • [ 949014-42-0 ]
YieldReaction ConditionsOperation in experiment
99% With bromine; acetic acid; at 25 - 60℃; Example 2; Synthesis of 6-(3-chloro-2-fluorobenzyl)-1-((S)-1-hydroxymethyl-2-methylpropyl)-7-methoxy-4-oxo-1,4-dihydroquinoline)-3-carboxylic Acid; Step 1; Synthesis of 5-bromo-2-fluoro-4-methoxybenzoic Acid; <strong>[394-42-3]2-Fluoro-4-methoxybenzoic acid</strong> (10.0 g) was suspended in acetic acid (80 mL). To the suspension was slowly added dropwise bromine (20.7 g)/acetic acid (20 mL) solution. After completion of the dropwise addition, the mixture was stirred at 25 C. for 3 hr and further at 60 C. for 4 hr, the completion of the reaction was confirmed by HPLC. After cooling to room temperature, to the suspension was added dropwise an aqueous solution of sodium sulfite (9.63 g) and water (100 mL). After completion of the dropwise addition, the mixture was stirred at 25 C. for 2 hr, and then for 2 hr under ice-cooling. The precipitated crystals were collected by filtration, washed four times with water (30 mL), and vacuum dried to give 5-bromo-<strong>[394-42-3]2-fluoro-4-methoxybenzoic acid</strong> as white crystals (14.5 g, 99%).
Recommend Products
Same Skeleton Products
Historical Records