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[ CAS No. 3964-57-6 ] {[proInfo.proName]}

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Chemical Structure| 3964-57-6
Chemical Structure| 3964-57-6
Structure of 3964-57-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3964-57-6 ]

CAS No. :3964-57-6 MDL No. :MFCD00016418
Formula : C8H7ClO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZSBIMTDWIGWJPW-UHFFFAOYSA-N
M.W : 186.59 Pubchem ID :77580
Synonyms :

Calculated chemistry of [ 3964-57-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.75
TPSA : 46.53 ?2

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) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.74
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.204 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (Ali) : -3.37
Solubility : 0.0793 mg/ml ; 0.000425 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.569 mg/ml ; 0.00305 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 3964-57-6 ]

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

Application In Synthesis of [ 3964-57-6 ]

* 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 [ 3964-57-6 ]

[ 3964-57-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 3964-57-6 ]
  • [ 4903-09-7 ]
  • 2
  • [ 558-42-9 ]
  • [ 3964-57-6 ]
  • methyl 3-chloro-4-(2-hydroxy-2-methyl-propoxy)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% [00351j Step 1: methyl 3-chloro-4-(2-hydroxy-2-methylpropoxy)benzoate [00352j A 500 ml 3 neck RB flask was fitted with a mechanical stirrer,a J-Kem temperature probe/controller, an addition funnel, a water cooled reflux condenser and a nitrogen inlet/outlet. The vessel was charged under a nitrogen atmosphere with methyl 3-chloro-4-hydroxy-benzoate (10 g, 53.6 mmol) and methylalcohol (40 ml) which provided a clear pale yellow solution. Stirring was commenced and the pot temperature was recorded at 19 °C. The vessel was then charged with potassium carbonate (30 g, 0.21 mol) added as a solid in one portion which resulted in an exotherm to 23 °C. Note: The potassium carbonate was ground to a fine powder prior to use. The resulting suspension was continued to stir at rt for 15 mm and thentreated with 1-chloro-2-methyl-propan-2-ol (11.6 g, 0.11 mol) added neat dropwise via addition funnel over 10 mm. The resulting reaction mixture/suspension was then heated to 70 °C and stirred for 20 h. The reaction mixture was cooled to rt and diluted with ethyl acetate (250 ml). The mixture was filtered through a glass fit Buchner funnel with a 10 mm layer of Celite. The filter cake was washed with ethyl acetate (2 x100 ml). The filtrate was transferred to a separatory funnel and partitioned with 1 M aqueous NaOH (250 ml). The organic was removed and washed with 1 M aqueous NaOH (2 x 150 ml), saturated aqueous sodium chloride (150 ml), dried over sodium sulfate (250 g) and filtered through a glass frit Buchner funnel. The filtrate was concentrated under reduced pressure to provide methyl 3-chloro-4-(2-hydroxy-2-methylpropoxy)benzoate (9.0 g, 65percent) as a clear pale yellow oil. The material was used without further purification in the next synthetic step. ESI-MS mlz caic. 258.7, found 259.2 (M+1) Retention time: 1.46 mm (3 mm run).
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