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[ CAS No. 2402-99-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2402-99-5
Chemical Structure| 2402-99-5
Chemical Structure| 2402-99-5
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Product Details of [ 2402-99-5 ]

CAS No. :2402-99-5 MDL No. :MFCD00160750
Formula : C5H3Br2NO Boiling Point : -
Linear Structure Formula :- InChI Key :QBUQQUOGXPOBAQ-UHFFFAOYSA-N
M.W : 252.89 Pubchem ID :620003
Synonyms :

Calculated chemistry of [ 2402-99-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.0
TPSA : 25.46 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) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 1.49
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.525 mg/ml ; 0.00208 mol/l
Class : Soluble
Log S (Ali) : -1.37
Solubility : 10.7 mg/ml ; 0.0424 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.34
Solubility : 1.16 mg/ml ; 0.0046 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.88

Safety of [ 2402-99-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2402-99-5 ]

* 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 [ 2402-99-5 ]
  • Downstream synthetic route of [ 2402-99-5 ]

[ 2402-99-5 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 2402-99-5 ]
  • [ 40360-47-2 ]
  • [ 13626-17-0 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1957, vol. 76, p. 261,263
  • 2
  • [ 2402-99-5 ]
  • [ 7791-25-5 ]
  • [ 40360-47-2 ]
  • [ 13626-17-0 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1957, vol. 76, p. 261,263
  • 3
  • [ 2402-99-5 ]
  • [ 40360-47-2 ]
  • [ 13626-17-0 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1957, vol. 76, p. 261,263
  • 4
  • [ 2402-99-5 ]
  • [ 7791-25-5 ]
  • [ 40360-47-2 ]
  • [ 13626-17-0 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1957, vol. 76, p. 261,263
  • 5
  • [ 2402-99-5 ]
  • [ 84539-34-4 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 296,298
  • 6
  • [ 2402-99-5 ]
  • [ 64436-92-6 ]
Reference: [1] Heterocycles, 1981, vol. 15, # 2, p. 871 - 874
  • 7
  • [ 2402-99-5 ]
  • [ 4083-64-1 ]
  • [ 21594-52-5 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1986, vol. 34, # 4, p. 1485 - 1492
[2] Chemical and Pharmaceutical Bulletin, 1986, vol. 34, # 4, p. 1485 - 1492
  • 8
  • [ 2402-99-5 ]
  • [ 52605-98-8 ]
Reference: [1] Patent: EP2426135, 2012, A1,
  • 9
  • [ 2402-99-5 ]
  • [ 286947-03-3 ]
Reference: [1] Patent: EP2426135, 2012, A1,
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