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[ CAS No. 118289-55-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 118289-55-7
Chemical Structure| 118289-55-7
Chemical Structure| 118289-55-7
Structure of 118289-55-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 118289-55-7 ]

CAS No. :118289-55-7 MDL No. :MFCD03411598
Formula : C10H9Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :ZTQQXEPZEYIVDK-UHFFFAOYSA-N
M.W : 230.09 Pubchem ID :10609474
Synonyms :

Calculated chemistry of [ 118289-55-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.31
TPSA : 29.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.75
Consensus Log Po/w : 2.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.311 mg/ml ; 0.00135 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.732 mg/ml ; 0.00318 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.94
Solubility : 0.00265 mg/ml ; 0.0000115 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 118289-55-7 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501 UN#:3077
Hazard Statements:H302-H315-H318-H335-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 118289-55-7 ]

* 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 [ 118289-55-7 ]
  • Downstream synthetic route of [ 118289-55-7 ]

[ 118289-55-7 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 118307-04-3 ]
  • [ 118289-55-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 1, p. 143 - 148
[2] Patent: WO2003/99198, 2003, A2, . Location in patent: Page 13
[3] Patent: WO2004/50655, 2004, A1, . Location in patent: Page 12
[4] Patent: US2005/49295, 2005, A1, . Location in patent: Page 5-6
[5] Patent: WO2012/20424, 2012, A1, . Location in patent: Page/Page column 14
[6] Organic Process Research and Development, 2008, vol. 12, # 6, p. 1142 - 1145
  • 2
  • [ 884305-06-0 ]
  • [ 118289-55-7 ]
Reference: [1] Patent: US2007/117810, 2007, A1, . Location in patent: Page/Page column 3
[2] Patent: EP1787990, 2007, A2, . Location in patent: Page/Page column title page; 5
  • 3
  • [ 118307-04-3 ]
  • [ 884305-06-0 ]
  • [ 118289-55-7 ]
Reference: [1] Patent: US2006/89502, 2006, A1, . Location in patent: Page/Page column 7
[2] Organic Process Research and Development, 2008, vol. 12, # 6, p. 1142 - 1145
  • 4
  • [ 56341-37-8 ]
  • [ 118289-55-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 1, p. 143 - 148
[2] Patent: WO2012/20424, 2012, A1,
[3] Organic Process Research and Development, 2008, vol. 12, # 6, p. 1142 - 1145
  • 5
  • [ 118307-04-3 ]
  • [ 118289-55-7 ]
Reference: [1] Organic Process Research and Development, 2008, vol. 12, # 6, p. 1142 - 1145
  • 6
  • [ 1481-68-1 ]
  • [ 118289-55-7 ]
Reference: [1] Organic Process Research and Development, 2003, vol. 7, # 3, p. 309 - 312
[2] Organic Process Research and Development, 2003, vol. 7, # 3, p. 309 - 312
  • 7
  • [ 89-69-0 ]
  • [ 118289-55-7 ]
Reference: [1] Organic Process Research and Development, 2003, vol. 7, # 3, p. 309 - 312
[2] Organic Process Research and Development, 2003, vol. 7, # 3, p. 309 - 312
  • 8
  • [ 118307-04-3 ]
  • [ 884305-06-0 ]
  • [ 118289-55-7 ]
Reference: [1] Organic Process Research and Development, 2008, vol. 12, # 6, p. 1142 - 1145
  • 9
  • [ 89-61-2 ]
  • [ 118289-55-7 ]
Reference: [1] Patent: WO2012/20424, 2012, A1,
  • 10
  • [ 147124-32-1 ]
  • [ 118289-55-7 ]
Reference: [1] Patent: WO2012/20424, 2012, A1,
  • 11
  • [ 56341-37-8 ]
  • [ 884305-06-0 ]
  • [ 118289-55-7 ]
Reference: [1] Organic Process Research and Development, 2008, vol. 12, # 6, p. 1142 - 1145
  • 12
  • [ 56341-37-8 ]
  • [ 884305-06-0 ]
  • [ 118289-55-7 ]
Reference: [1] Organic Process Research and Development, 2008, vol. 12, # 6, p. 1142 - 1145
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