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[ CAS No. 21921-76-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 21921-76-6
Chemical Structure| 21921-76-6
Chemical Structure| 21921-76-6
Structure of 21921-76-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 21921-76-6 ]

CAS No. :21921-76-6 MDL No. :MFCD00671504
Formula : C5H3BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MRGBBKQOSUHKPF-UHFFFAOYSA-N
M.W : 174.98 Pubchem ID :2757010
Synonyms :

Calculated chemistry of [ 21921-76-6 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.8
TPSA : 30.21 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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 1.47
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 0.27
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 0.99 mg/ml ; 0.00566 mol/l
Class : Soluble
Log S (Ali) : -1.71
Solubility : 3.4 mg/ml ; 0.0195 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.41
Solubility : 0.684 mg/ml ; 0.00391 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 21921-76-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 21921-76-6 ]

* 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 [ 21921-76-6 ]
  • Downstream synthetic route of [ 21921-76-6 ]

[ 21921-76-6 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 98-01-1 ]
  • [ 1899-24-7 ]
  • [ 2433-85-4 ]
  • [ 21921-76-6 ]
Reference: [1] Asian Journal of Chemistry, 2012, vol. 24, # 2, p. 927 - 928
[2] Asian Journal of Chemistry, 2012, vol. 24, # 2, p. 927 - 928
[3] Asian Journal of Chemistry, 2012, vol. 24, # 2, p. 927 - 928
  • 2
  • [ 98-01-1 ]
  • [ 1899-24-7 ]
  • [ 21921-76-6 ]
Reference: [1] Asian Journal of Chemistry, 2012, vol. 24, # 2, p. 927 - 928
  • 3
  • [ 21921-76-6 ]
  • [ 3439-02-9 ]
Reference: [1] Patent: WO2007/71434, 2007, A1, . Location in patent: Page/Page column 93-94
[2] Patent: WO2007/88148, 2007, A1, . Location in patent: Page/Page column 30
[3] Patent: WO2011/19681, 2011, A1, . Location in patent: Page/Page column 37-38
[4] Patent: WO2011/28927, 2011, A1, . Location in patent: Page/Page column 38-39
  • 4
  • [ 27065-51-6 ]
  • [ 21921-76-6 ]
Reference: [1] Tetrahedron, 1988, vol. 44, # 1, p. 41 - 48
  • 5
  • [ 98-01-1 ]
  • [ 1899-24-7 ]
  • [ 2433-85-4 ]
  • [ 21921-76-6 ]
Reference: [1] Asian Journal of Chemistry, 2012, vol. 24, # 2, p. 927 - 928
[2] Asian Journal of Chemistry, 2012, vol. 24, # 2, p. 927 - 928
[3] Asian Journal of Chemistry, 2012, vol. 24, # 2, p. 927 - 928
  • 6
  • [ 98-01-1 ]
  • [ 21921-76-6 ]
Reference: [1] Tetrahedron, 1988, vol. 44, # 1, p. 41 - 48
  • 7
  • [ 4828-13-1 ]
  • [ 21921-76-6 ]
Reference: [1] Tetrahedron, 1988, vol. 44, # 1, p. 41 - 48
  • 8
  • [ 98-01-1 ]
  • [ 1899-24-7 ]
  • [ 21921-76-6 ]
Reference: [1] Asian Journal of Chemistry, 2012, vol. 24, # 2, p. 927 - 928
  • 9
  • [ 2433-85-4 ]
  • [ 21921-76-6 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1985, p. 1285 - 1288
[2] Tetrahedron, 1988, vol. 44, # 1, p. 41 - 48
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