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[ CAS No. 1532-91-8 ] {[proInfo.proName]}

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Chemical Structure| 1532-91-8
Chemical Structure| 1532-91-8
Structure of 1532-91-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1532-91-8 ]

CAS No. :1532-91-8 MDL No. :MFCD00234490
Formula : C9H6ClN Boiling Point : -
Linear Structure Formula :- InChI Key :LBEQEEIDWHKVAR-UHFFFAOYSA-N
M.W : 163.60 Pubchem ID :640974
Synonyms :

Calculated chemistry of [ 1532-91-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.75
TPSA : 12.89 ?2

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) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 2.15
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 2.57

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.0926 mg/ml ; 0.000566 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.362 mg/ml ; 0.00221 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.31
Solubility : 0.00807 mg/ml ; 0.0000493 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 1532-91-8 ]

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

Application In Synthesis of [ 1532-91-8 ]

* 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 [ 1532-91-8 ]

[ 1532-91-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 119-65-3 ]
  • [ 1532-91-8 ]
YieldReaction ConditionsOperation in experiment
92% With [bis(acetoxy)iodo]benzene; chloroformic acid ethyl ester In 1,2-dichloro-ethane at 50℃; for 3 h; General procedure: To an 8 mL dram vial was added iodobenzene diacetate (0.6 mmol, 1.5 equiv), and heteroarene(0.4 mmol, 1 eq.), anhydrous dichloroethane (1 mL), then chloride source (5 equiv). The solutionwas allowed to stir (1000 rpm) at 50 °C for the indicated amount of time. After which the solutionwas washed with saturated sodium bicarbonate, followed by saturated sodium thiosulfate andconcentrated. The crude mixture was then purified by column chromatography.
Reference： [1] Chem, 2019, p. 417 - 428
  • 2
  • [ 23687-25-4 ]
  • [ 1532-91-8 ]
Reference： [1] Patent: US2005/20623, 2005, A1, . Location in patent: Page 104
  • 3
  • [ 3336-49-0 ]
  • [ 1532-91-8 ]
Reference： [1] Journal of the American Chemical Society, 1958, vol. 80, p. 3443,3448
  • 4
  • [ 108231-23-8 ]
  • [ 1532-91-8 ]
Reference： [1] Bulletin of the Polish Academy of Sciences, Chemistry, 1988, vol. 36, # 9-12, p. 417 - 424
  • 5
  • [ 120569-14-4 ]
  • [ 1532-91-8 ]
  • [ 119-61-9 ]
  • [ 67-72-1 ]
  • [ 983-79-9 ]
Reference： [1] Tetrahedron Letters, 1988, vol. 29, # 48, p. 6287 - 6290
  • 6
  • [ 94169-93-4 ]
  • [ 1532-91-8 ]
Reference： [1] Bulletin of the Polish Academy of Sciences, Chemistry, 1988, vol. 36, # 9-12, p. 417 - 424
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