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[ CAS No. 1780-40-1 ] {[proInfo.proName]}

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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 1780-40-1
Chemical Structure| 1780-40-1
Chemical Structure| 1780-40-1
Structure of 1780-40-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1780-40-1 ]

CAS No. :1780-40-1 MDL No. :MFCD00006062
Formula : C4Cl4N2 Boiling Point : -
Linear Structure Formula :- InChI Key :GVBHCMNXRKOJRH-UHFFFAOYSA-N
M.W : 217.87 Pubchem ID :15690
Synonyms :

Calculated chemistry of [ 1780-40-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.07
TPSA : 25.78 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) : -4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 3.71
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 2.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.97
Solubility : 0.0232 mg/ml ; 0.000107 mol/l
Class : Soluble
Log S (Ali) : -3.94
Solubility : 0.0249 mg/ml ; 0.000114 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.12
Solubility : 0.0164 mg/ml ; 0.0000752 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.8

Safety of [ 1780-40-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P301+P310+P330-P305+P351+P338-P312 UN#:2811
Hazard Statements:H301+H311-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1780-40-1 ]

* 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 [ 1780-40-1 ]
  • Downstream synthetic route of [ 1780-40-1 ]

[ 1780-40-1 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 1738-25-6 ]
  • [ 1780-27-4 ]
  • [ 1780-40-1 ]
Reference: [1] Patent: US6369259, 2002, B1, . Location in patent: Example 5
[2] Patent: US6369259, 2002, B1, . Location in patent: Example 3
[3] Patent: US6369259, 2002, B1, . Location in patent: Example 2
[4] Patent: US6369259, 2002, B1, . Location in patent: Example 6
[5] Patent: US6369259, 2002, B1, . Location in patent: Example 1
  • 2
  • [ 1780-40-1 ]
  • [ 28969-60-0 ]
Reference: [1] Journal of Fluorine Chemistry, 1982, vol. 20, p. 507 - 514
  • 3
  • [ 1738-25-6 ]
  • [ 1780-27-4 ]
  • [ 1780-40-1 ]
Reference: [1] Patent: US6369259, 2002, B1, . Location in patent: Example 5
[2] Patent: US6369259, 2002, B1, . Location in patent: Example 3
[3] Patent: US6369259, 2002, B1, . Location in patent: Example 2
[4] Patent: US6369259, 2002, B1, . Location in patent: Example 6
[5] Patent: US6369259, 2002, B1, . Location in patent: Example 1
  • 4
  • [ 106351-49-9 ]
  • [ 1780-40-1 ]
  • [ 4359-87-9 ]
Reference: [1] Patent: WO2008/135785, 2008, A1, . Location in patent: Page/Page column 63-64
  • 5
  • [ 21428-20-6 ]
  • [ 1780-40-1 ]
Reference: [1] Patent: US4659827, 1987, A,
  • 6
  • [ 67-52-7 ]
  • [ 1780-40-1 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 4271[2] Journal of the American Chemical Society, 1951, vol. 73, p. 3862
  • 7
  • [ 61066-33-9 ]
  • [ 1780-40-1 ]
Reference: [1] Gazzetta Chimica Italiana, 1886, vol. 16, p. 174[2] Chemische Berichte, 1885, vol. 18, p. 3445
  • 8
  • [ 444-15-5 ]
  • [ 1780-40-1 ]
Reference: [1] Chemische Berichte, 1901, vol. 34, p. 4178,4180
  • 9
  • [ 61066-33-9 ]
  • [ 10026-13-8 ]
  • [ 10025-87-3 ]
  • [ 1780-40-1 ]
Reference: [1] Gazzetta Chimica Italiana, 1886, vol. 16, p. 174[2] Chemische Berichte, 1885, vol. 18, p. 3445
  • 10
  • [ 444-15-5 ]
  • [ 10026-13-8 ]
  • [ 10025-87-3 ]
  • [ 1780-40-1 ]
Reference: [1] Chemische Berichte, 1901, vol. 34, p. 4178,4180
  • 11
  • [ 106351-49-9 ]
  • [ 1780-40-1 ]
  • [ 4359-87-9 ]
Reference: [1] Patent: WO2008/135785, 2008, A1, . Location in patent: Page/Page column 63-64
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