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[ CAS No. 135241-08-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 135241-08-6
Chemical Structure| 135241-08-6
Chemical Structure| 135241-08-6
Structure of 135241-08-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 135241-08-6 ]

CAS No. :135241-08-6 MDL No. :MFCD05990636
Formula : C12H9ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YXHHYWLUQOYFSN-UHFFFAOYSA-N
M.W : 236.65 Pubchem ID :971072
Synonyms :

Calculated chemistry of [ 135241-08-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.26
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 4.01
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.97
Consensus Log Po/w : 3.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.16
Solubility : 0.0162 mg/ml ; 0.0000685 mol/l
Class : Moderately soluble
Log S (Ali) : -4.69
Solubility : 0.00484 mg/ml ; 0.0000204 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.2
Solubility : 0.015 mg/ml ; 0.0000635 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.7

Safety of [ 135241-08-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 135241-08-6 ]

* 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 [ 135241-08-6 ]

[ 135241-08-6 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 67-56-1 ]
  • [ 852058-55-0 ]
  • [ 135241-08-6 ]
  • 3
  • [ 183203-73-8 ]
  • [ 135241-08-6 ]
  • 4
  • [ 74-88-4 ]
  • silver-salt of/the/ 4-chloro-1-hydroxy-naphthoic acid-(2) [ No CAS ]
  • [ 135241-08-6 ]
  • 5
  • [ 119-67-5 ]
  • [ 135241-08-6 ]
  • 6
  • [ 183203-66-9 ]
  • [ 135241-08-6 ]
  • 7
  • [ 160515-22-0 ]
  • [ 135241-08-6 ]
  • 8
  • [ 5409-15-4 ]
  • [ 135241-08-6 ]
  • 9
  • [ 358-23-6 ]
  • [ 135241-08-6 ]
  • methyl 4-chloro-1-(((trifluoromethyl)sulfonyl)hydroxy)naphthalenecarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% With pyridine; at 20.0℃; for 6.0h; the above-mentioned 4-chloro-1-hydroxy-naphthalene carboxylic acid methyl ester 32g of triflic anhydride 68g were dissolved and stirred at room temperature for 6 hours in 400ml of pyridine. 500ml After adding water, using a separatory funnel, and extracted with toluene 500ml. 3333 Further organic layer was washed with pure water three times, the use of dilute aqueous hydrochloric acid The organic layer was washed three times using aqueous sodium bicarbonate The organic layer was washed three times, then the organic layer was washed with pure water three times. The organic layer was collected and dried over anhydrous magnesium sulfate. After filtration over anhydrous magnesium sulfate, and concentrated using a rotary evaporator to obtain a crude product. 4--1-(((20g( 40% ) The crude product with heptane were recrystallized, thereby obtaining the following 4-chloro-1 - (((trifluoromethyl) sulfonyl) hydroxy) naphthalene carboxylate 20g (yield: 40%)
  • 10
  • [ 135241-08-6 ]
  • C54H41N3 [ No CAS ]
  • 11
  • [ 135241-08-6 ]
  • C34H24ClNO2 [ No CAS ]
  • 12
  • [ 135241-08-6 ]
  • C35H28ClNO [ No CAS ]
  • 13
  • [ 135241-08-6 ]
  • 7,7-dimethyl-5-chloro-N-(naphthalen-1-yl)-N-phenyl-7H-benzo[c]fluorene 9-amine [ No CAS ]
  • 14
  • [ 135241-08-6 ]
  • C59H43N3 [ No CAS ]
  • 15
  • [ 948-03-8 ]
  • [ 135241-08-6 ]
  • 16
  • [ 948-03-8 ]
  • [ 135241-08-6 ]
  • methyl 4,4-dichloro-1-oxo-1,4-dihydronaphthalene-2-carboxylate [ No CAS ]
  • 17
  • [ 948-03-8 ]
  • methyl 2-chloro-1-oxo-1,2-dihydronaphthalene-2-carboxylate [ No CAS ]
  • [ 135241-08-6 ]
  • methyl 4,4-dichloro-1-oxo-1,4-dihydronaphthalene-2-carboxylate [ No CAS ]
  • 18
  • [ 948-03-8 ]
  • methyl 1,2-dihydro-2-hydroxy-1-oxonaphthalene-2-carboxylate [ No CAS ]
  • methyl 2-chloro-1-oxo-1,2-dihydronaphthalene-2-carboxylate [ No CAS ]
  • [ 135241-08-6 ]
  • methyl 4,4-dichloro-1-oxo-1,4-dihydronaphthalene-2-carboxylate [ No CAS ]
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