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[ CAS No. 5775-86-0 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 5775-86-0
Chemical Structure| 5775-86-0
Structure of 5775-86-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5775-86-0 ]

CAS No. :5775-86-0 MDL No. :MFCD09759006
Formula : C5H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :YWTIJBYUQXQACR-UHFFFAOYSA-N
M.W : 175.03 Pubchem ID :12615417
Synonyms :

Calculated chemistry of [ 5775-86-0 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.15
TPSA : 17.82 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) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.06 mg/ml ; 0.00604 mol/l
Class : Soluble
Log S (Ali) : -1.3
Solubility : 8.87 mg/ml ; 0.0507 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.62 mg/ml ; 0.00927 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 5775-86-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5775-86-0 ]

* 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 [ 5775-86-0 ]
  • Downstream synthetic route of [ 5775-86-0 ]

[ 5775-86-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 13808-64-5 ]
  • [ 74-88-4 ]
  • [ 5775-82-6 ]
  • [ 5775-86-0 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1927, vol. <2> 116, p. 93
[2] Patent: US2015/31673, 2015, A1, . Location in patent: Paragraph 0330; 0331; 0332
  • 2
  • [ 13808-64-5 ]
  • [ 124-41-4 ]
  • [ 74-88-4 ]
  • [ 5775-82-6 ]
  • [ 5775-86-0 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1927, vol. <2> 116, p. 93
  • 3
  • [ 5775-86-0 ]
  • [ 31728-75-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1959, vol. 625, p. 55,60
  • 4
  • [ 5775-86-0 ]
  • [ 109-72-8 ]
  • [ 60-29-7 ]
  • [ 694-31-5 ]
  • [ 31728-75-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1959, vol. 625, p. 55,60
  • 5
  • [ 5775-86-0 ]
  • [ 84547-84-2 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1982, vol. 52, # 11, p. 2291 - 2296[2] Zhurnal Obshchei Khimii, 1982, vol. 52, # 11, p. 2592 - 2598
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