Home Cart 0 Sign in  
X

[ CAS No. 118289-55-7 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
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
Excepted Quantity Free
Inaccessible (Haz class 6.1), Domestic USD 41.00
Inaccessible (Haz class 6.1), International USD 64.00
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 83.00
Accessible (Haz class 3, 4, 5 or 8), International USD 133.00
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]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 118289-55-7 ]

Related Doc. of [ 118289-55-7 ]

SDS
Alternatived Products of [ 118289-55-7 ]

Product Details of [ 118289-55-7 ]

CAS No. :118289-55-7 MDL No. :MFCD03411598
Formula : C10H9Cl2NO Boiling Point : 393.8°C at 760 mmHg
Linear Structure Formula :- InChI Key :N/A
M.W :230.09 g/mol Pubchem ID :10609474
Synonyms :

Calculated chemistry of of [ 118289-55-7 ]

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
Historical Records

Related Functional Groups of
[ 118289-55-7 ]

Chlorides

Chemical Structure| 20870-77-3

[ 20870-77-3 ]

4-Chloroindolin-2-one

Similarity: 0.96

Chemical Structure| 56341-37-8

[ 56341-37-8 ]

6-Chlorooxindole

Similarity: 0.93

Chemical Structure| 25369-33-9

[ 25369-33-9 ]

7-Chloroindolin-2-one

Similarity: 0.86

Chemical Structure| 114727-43-4

[ 114727-43-4 ]

Su5201

Similarity: 0.83

Chemical Structure| 1055412-47-9

[ 1055412-47-9 ]

(Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one

Similarity: 0.83

Amides

Chemical Structure| 20870-77-3

[ 20870-77-3 ]

4-Chloroindolin-2-one

Similarity: 0.96

Chemical Structure| 56341-37-8

[ 56341-37-8 ]

6-Chlorooxindole

Similarity: 0.93

Chemical Structure| 25369-33-9

[ 25369-33-9 ]

7-Chloroindolin-2-one

Similarity: 0.86

Chemical Structure| 114727-43-4

[ 114727-43-4 ]

Su5201

Similarity: 0.83

Chemical Structure| 1055412-47-9

[ 1055412-47-9 ]

(Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one

Similarity: 0.83

Related Parent Nucleus of
[ 118289-55-7 ]

Indolines

Chemical Structure| 20870-77-3

[ 20870-77-3 ]

4-Chloroindolin-2-one

Similarity: 0.96

Chemical Structure| 56341-37-8

[ 56341-37-8 ]

6-Chlorooxindole

Similarity: 0.93

Chemical Structure| 25369-33-9

[ 25369-33-9 ]

7-Chloroindolin-2-one

Similarity: 0.86

Chemical Structure| 1055412-47-9

[ 1055412-47-9 ]

(Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one

Similarity: 0.83

Chemical Structure| 18711-15-4

[ 18711-15-4 ]

4,6-Dichloroisatin

Similarity: 0.82