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[ CAS No. 13421-13-1 ] {[proInfo.proName]}

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Chemical Structure| 13421-13-1
Chemical Structure| 13421-13-1
Structure of 13421-13-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13421-13-1 ]

CAS No. :13421-13-1 MDL No. :MFCD00060676
Formula : C7H4ClIO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LRRDANNSUCQNDU-UHFFFAOYSA-N
M.W : 282.46 Pubchem ID :139452
Synonyms :

Calculated chemistry of [ 13421-13-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.13
TPSA : 37.3 ?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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 3.09
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.79
Solubility : 0.0454 mg/ml ; 0.000161 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.111 mg/ml ; 0.000393 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.131 mg/ml ; 0.000465 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.71

Safety of [ 13421-13-1 ]

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

Application In Synthesis of [ 13421-13-1 ]

* 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 [ 13421-13-1 ]

[ 13421-13-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 13421-13-1 ]
  • [ 18107-18-1 ]
  • [ 181765-85-5 ]
YieldReaction ConditionsOperation in experiment
With methanol; In diethyl ether; at 20℃; Example 3Amethyl 4-chloro-2-iodobenzoate To a solution of 4-chIoro-2-iodobenzoic acid (10.61 g, 37.62 mmol) in methanol (75 ml), trimethylsilyldiazomethane (30 ml, 2.0 M in ether) was added drop by drop. 1725 After 1 hour, another batch of trimethylsilyldiazomethane (26 ml, 2.0 M in ether) was added drop by drop. The reaction mixture was stirred at room temperature overnight and concentrated. The crude product was purified by column chromatography (0-20% ethyl acetate in hexanes) to yield the title compound.
  • 2
  • [ 67-56-1 ]
  • [ 13421-13-1 ]
  • [ 181765-85-5 ]
YieldReaction ConditionsOperation in experiment
74% With thionyl chloride; at 20℃; General procedure: To a stirred solution of the corresponding benzoic acid (1.0 equiv) in dry MeOH (2.0 mL per 1.0 mmol of benzoic acid) at 0 C. was added SOCl2 (2.0 equiv) dropwise. After addition, the reaction was allowed to stir at room temperature overnight. The crude reaction was concentrated in vacuo, quenched with water, and extracted with EtOAc. The combined organic layer was washed with saturated aqueous NaHCO3, dried over anhydrous Na2SO4, concentrated by rotary evaporation, and purified by column chromatography to give 21a-b.
  • 3
  • [ 13421-13-1 ]
  • [ 65826-95-1 ]
  • 4-chloro-2-(5-methylindolin-1-yl)benzoic acid [ No CAS ]
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