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[ CAS No. 89031-82-3 ] {[proInfo.proName]}

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Chemical Structure| 89031-82-3
Chemical Structure| 89031-82-3
Structure of 89031-82-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89031-82-3 ]

CAS No. :89031-82-3 MDL No. :MFCD09909983
Formula : C9H21ClOSi Boiling Point : -
Linear Structure Formula :- InChI Key :LROUBCOBLAPPAT-UHFFFAOYSA-N
M.W : 208.80 Pubchem ID :11009160
Synonyms :

Calculated chemistry of [ 89031-82-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.13
TPSA : 9.23 Ų

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) : -4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.17
Log Po/w (XLOGP3) : 3.81
Log Po/w (WLOGP) : 3.64
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 3.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.13 mg/ml ; 0.000624 mol/l
Class : Soluble
Log S (Ali) : -3.7
Solubility : 0.0418 mg/ml ; 0.0002 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0594 mg/ml ; 0.000284 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.28

Safety of [ 89031-82-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 89031-82-3 ]

* 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 [ 89031-82-3 ]
  • Downstream synthetic route of [ 89031-82-3 ]

[ 89031-82-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 89031-82-3 ]
  • [ 627-30-5 ]
Reference: [1] Tetrahedron Letters, 1999, vol. 40, # 10, p. 1985 - 1988
  • 2
  • [ 18162-48-6 ]
  • [ 627-30-5 ]
  • [ 89031-82-3 ]
Reference: [1] Organic Letters, 2000, vol. 2, # 22, p. 3473 - 3476
[2] Organic Letters, 2014, vol. 16, # 12, p. 3416 - 3418
[3] Journal of Organic Chemistry, 1984, vol. 49, # 8, p. 1441 - 1442
[4] Journal of Organic Chemistry, 1985, vol. 50, # 9, p. 1440 - 1456
[5] Magnetic Resonance in Chemistry, 1997, vol. 35, # 10, p. 659 - 662
[6] Synthetic Communications, 1997, vol. 27, # 17, p. 2943 - 2951
[7] Journal of Organic Chemistry, 2001, vol. 66, # 4, p. 1297 - 1309
[8] Patent: EP2019114, 2009, A1, . Location in patent: Page/Page column 12-13
  • 3
  • [ 32315-10-9 ]
  • [ 73842-99-6 ]
  • [ 121-44-8 ]
  • [ 89031-82-3 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 14, p. 3676 - 3679
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