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[ CAS No. 70315-68-3 ] {[proInfo.proName]}

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Chemical Structure| 70315-68-3
Chemical Structure| 70315-68-3
Structure of 70315-68-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 70315-68-3 ]

CAS No. :70315-68-3 MDL No. :MFCD06410881
Formula : C7H4BrN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JUKJZBGTZKOXPG-UHFFFAOYSA-N
M.W : 242.03 Pubchem ID :640613
Synonyms :

Calculated chemistry of [ 70315-68-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.62
TPSA : 74.5 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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.98
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 2.23
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 0.51
Consensus Log Po/w : 1.6

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 : 0.12 mg/ml ; 0.000495 mol/l
Class : Soluble
Log S (Ali) : -3.62
Solubility : 0.0585 mg/ml ; 0.000242 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.171 mg/ml ; 0.000708 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 70315-68-3 ]

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 [ 70315-68-3 ]

* 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 [ 70315-68-3 ]
  • Downstream synthetic route of [ 70315-68-3 ]

[ 70315-68-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 7597-18-4 ]
  • [ 70315-68-3 ]
Reference: [1] Synthesis, 2011, # 16, p. 2651 - 2663
[2] Chemische Berichte, 1890, vol. 23, p. 3642[3] Chemische Berichte, 1892, vol. 25, p. 3152
[4] Justus Liebigs Annalen der Chemie, 1927, vol. 451, p. 285,302
[5] Patent: US2005/137243, 2005, A1, . Location in patent: Page/Page column 49
[6] Patent: US2005/277638, 2005, A1, . Location in patent: Page/Page column 50
[7] Patent: EP1380576, 2004, A1, . Location in patent: Page 62
[8] Patent: WO2014/26327, 2014, A1, . Location in patent: Page/Page column 78
[9] Patent: WO2014/28589, 2014, A2, . Location in patent: Page/Page column 98; 99
  • 2
  • [ 74209-32-8 ]
  • [ 70315-68-3 ]
Reference: [1] Tetrahedron, 1980, vol. 36, p. 3523 - 3534
  • 3
  • [ 99-55-8 ]
  • [ 70315-68-3 ]
Reference: [1] Chemische Berichte, 1890, vol. 23, p. 3642[2] Chemische Berichte, 1892, vol. 25, p. 3152
[3] Chemische Berichte, 1890, vol. 23, p. 3642[4] Chemische Berichte, 1892, vol. 25, p. 3152
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