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

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3d Animation Molecule Structure of 1532-91-8
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 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) : -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 ]
  • Downstream synthetic route of [ 1532-91-8 ]

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

  • 1
  • [ 1532-91-8 ]
  • [ 23687-25-4 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 23, p. 5934 - 5937
  • 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
  • 7
  • [ 1532-91-8 ]
  • [ 557-21-1 ]
  • [ 34846-65-6 ]
Reference: [1] Tetrahedron Letters, 2006, vol. 47, # 19, p. 3303 - 3305
  • 8
  • [ 1532-91-8 ]
  • [ 925890-48-8 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 4, p. 792 - 795
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