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[ CAS No. 885519-05-1 ] {[proInfo.proName]}

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Chemical Structure| 885519-05-1
Chemical Structure| 885519-05-1
Structure of 885519-05-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 885519-05-1 ]

CAS No. :885519-05-1 MDL No. :MFCD08273772
Formula : C9H8BrNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :KHYSOGYKNCNXIS-UHFFFAOYSA-N
M.W : 274.07 Pubchem ID :21907564
Synonyms :

Calculated chemistry of [ 885519-05-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.21
TPSA : 72.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.31
Solubility : 0.133 mg/ml ; 0.000486 mol/l
Class : Soluble
Log S (Ali) : -3.83
Solubility : 0.0409 mg/ml ; 0.000149 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.09
Solubility : 0.221 mg/ml ; 0.000807 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.33

Safety of [ 885519-05-1 ]

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

Application In Synthesis of [ 885519-05-1 ]

* 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 [ 885519-05-1 ]
  • Downstream synthetic route of [ 885519-05-1 ]

[ 885519-05-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 99548-54-6 ]
  • [ 885519-05-1 ]
  • [ 894351-65-6 ]
Reference: [1] Patent: US2005/26976, 2005, A1, . Location in patent: Page/Page column 29
[2] Patent: WO2004/108672, 2004, A1, . Location in patent: Page 63; 64
  • 2
  • [ 67-56-1 ]
  • [ 1269292-02-5 ]
  • [ 885519-05-1 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2018, vol. 9, # 2, p. 98 - 102
[2] Patent: EP3378859, 2018, A1, . Location in patent: Paragraph 0093; 0100-0101; 0199; 0200; 0201
  • 3
  • [ 1975-52-6 ]
  • [ 885519-05-1 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2018, vol. 9, # 2, p. 98 - 102
[2] Patent: EP3378859, 2018, A1,
  • 4
  • [ 76006-33-2 ]
  • [ 885519-05-1 ]
  • [ 894351-65-6 ]
Reference: [1] Patent: WO2004/108672, 2004, A1,
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