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[ CAS No. 49609-84-9 ] {[proInfo.proName]}

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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 49609-84-9
Chemical Structure| 49609-84-9
Chemical Structure| 49609-84-9
Structure of 49609-84-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 49609-84-9 ]

CAS No. :49609-84-9 MDL No. :MFCD00051677
Formula : C6H3Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :RXTRRIFWCJEMEL-UHFFFAOYSA-N
M.W : 176.00 Pubchem ID :2774541
Synonyms :

Calculated chemistry of [ 49609-84-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.43
TPSA : 29.96 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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 1.0
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 1.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.298 mg/ml ; 0.0017 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.455 mg/ml ; 0.00258 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.111 mg/ml ; 0.000628 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 49609-84-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 49609-84-9 ]

* 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 [ 49609-84-9 ]
  • Downstream synthetic route of [ 49609-84-9 ]

[ 49609-84-9 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 49609-84-9 ]
  • [ 10366-35-5 ]
Reference: [1] Tetrahedron, 1995, vol. 51, # 48, p. 13177 - 13184
[2] Journal of Organometallic Chemistry, 2012, vol. 713, p. 42 - 50
[3] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 5, p. 1424 - 1427
  • 2
  • [ 49609-84-9 ]
  • [ 101012-32-2 ]
Reference: [1] Chinese Chemical Letters, 2011, vol. 22, # 9, p. 1009 - 1012
  • 3
  • [ 67-56-1 ]
  • [ 49609-84-9 ]
  • [ 40134-18-7 ]
Reference: [1] Patent: US2713049, 1953, ,
[2] Journal of Medicinal Chemistry, 1993, vol. 36, # 18, p. 2676 - 2688
[3] Synthetic Communications, 1996, vol. 26, # 12, p. 2257 - 2272
[4] Tetrahedron, 1997, vol. 53, # 47, p. 16061 - 16082
[5] Patent: US2006/205728, 2006, A1, . Location in patent: Page/Page column 32
  • 4
  • [ 49609-84-9 ]
  • [ 67367-26-4 ]
Reference: [1] Synthetic Communications, 1996, vol. 26, # 12, p. 2257 - 2272
  • 5
  • [ 49609-84-9 ]
  • [ 36404-88-3 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1995, vol. 32, # 5, p. 1595 - 1597
  • 6
  • [ 49609-84-9 ]
  • [ 32399-12-5 ]
Reference: [1] Bioorganic and medicinal chemistry letters, 2003, vol. 13, # 2, p. 191 - 196
  • 7
  • [ 49609-84-9 ]
  • [ 104-94-9 ]
  • [ 56149-30-5 ]
Reference: [1] Acta Crystallographica Section B: Structural Science, 2006, vol. 62, # 4, p. 651 - 665
  • 8
  • [ 49609-84-9 ]
  • [ 55676-21-6 ]
Reference: [1] Tetrahedron, 1992, vol. 48, # 42, p. 9233 - 9236
[2] Patent: WO2006/123145, 2006, A1, . Location in patent: Page/Page column 40
  • 9
  • [ 49609-84-9 ]
  • [ 2942-59-8 ]
  • [ 79-37-8 ]
  • [ 594-27-4 ]
  • [ 144-55-8 ]
  • [ 55676-21-6 ]
Reference: [1] Patent: US5688795, 1997, A,
  • 10
  • [ 49609-84-9 ]
  • [ 42330-59-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1995, vol. 32, # 5, p. 1595 - 1597
[2] Patent: US2006/25433, 2006, A1, . Location in patent: Page/Page column 94
[3] Patent: US2005/10048, 2005, A1, . Location in patent: Page/Page column 47
[4] Chinese Chemical Letters, 2011, vol. 22, # 9, p. 1009 - 1012
  • 11
  • [ 49609-84-9 ]
  • [ 133627-47-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1993, vol. 30, # 3, p. 771 - 779
[2] Journal of Medicinal Chemistry, 1991, vol. 34, # 7, p. 2231 - 2241
[3] Patent: WO2008/103899, 2008, A1,
  • 12
  • [ 49609-84-9 ]
  • [ 112197-16-7 ]
Reference: [1] Synthetic Communications, 1996, vol. 26, # 12, p. 2257 - 2272
  • 13
  • [ 49609-84-9 ]
  • [ 338990-31-1 ]
Reference: [1] Bioorganic and medicinal chemistry letters, 2003, vol. 13, # 2, p. 191 - 196
  • 14
  • [ 49609-84-9 ]
  • [ 884049-52-9 ]
Reference: [1] Chinese Chemical Letters, 2011, vol. 22, # 9, p. 1009 - 1012
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