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[ CAS No. 89364-04-5 ] {[proInfo.proName]}

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Chemical Structure| 89364-04-5
Chemical Structure| 89364-04-5
Structure of 89364-04-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89364-04-5 ]

CAS No. :89364-04-5 MDL No. :MFCD03085767
Formula : C5H3BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CJEWCWSWUUFORD-UHFFFAOYSA-N
M.W : 202.99 Pubchem ID :2762559
Synonyms :

Calculated chemistry of [ 89364-04-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.76
TPSA : 58.71 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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : -0.05
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.929 mg/ml ; 0.00457 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.26 mg/ml ; 0.00623 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.26
Solubility : 1.11 mg/ml ; 0.00546 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 89364-04-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 89364-04-5 ]

* 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 [ 89364-04-5 ]
  • Downstream synthetic route of [ 89364-04-5 ]

[ 89364-04-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1678-49-5 ]
  • [ 89364-04-5 ]
Reference: [1] Heterocycles, 2005, vol. 65, # 9, p. 2071 - 2081
  • 2
  • [ 89364-04-5 ]
  • [ 13505-01-6 ]
  • [ 116922-60-2 ]
Reference: [1] Patent: US2017/355648, 2017, A1, . Location in patent: Paragraph 0052
  • 3
  • [ 89364-04-5 ]
  • [ 13505-01-6 ]
  • [ 116922-60-2 ]
Reference: [1] Patent: US2017/355648, 2017, A1, . Location in patent: Paragraph 0052
  • 4
  • [ 89364-04-5 ]
  • [ 116922-60-2 ]
Reference: [1] Chemical Communications, 2016, vol. 52, # 44, p. 7150 - 7152
[2] Patent: US2017/355648, 2017, A1, . Location in patent: Sheet 1/26
  • 5
  • [ 89364-04-5 ]
  • [ 1015460-59-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 15, p. 2953 - 2957
[2] Journal of Medicinal Chemistry, 2016, vol. 59, # 10, p. 4778 - 4789
[3] Patent: CN106588915, 2017, A,
[4] Patent: US2018/125821, 2018, A1,
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