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[ CAS No. 61830-40-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 61830-40-8
Chemical Structure| 61830-40-8
Chemical Structure| 61830-40-8
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Product Details of [ 61830-40-8 ]

CAS No. :61830-40-8 MDL No. :MFCD06411110
Formula : C6H3Br2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BXFONYCBYSYAJE-UHFFFAOYSA-N
M.W : 280.90 Pubchem ID :12361242
Synonyms :

Calculated chemistry of [ 61830-40-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.6
TPSA : 50.19 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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 0.41
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.163 mg/ml ; 0.000581 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.473 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.223 mg/ml ; 0.000794 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.63

Safety of [ 61830-40-8 ]

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 [ 61830-40-8 ]

* 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 [ 61830-40-8 ]
  • Downstream synthetic route of [ 61830-40-8 ]

[ 61830-40-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 61830-09-9 ]
  • [ 61830-40-8 ]
Reference: [1] Patent: US2004/142930, 2004, A1,
  • 2
  • [ 698393-07-6 ]
  • [ 61830-40-8 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1937, vol. <2> 148, p. 13,16
  • 3
  • [ 858852-20-7 ]
  • [ 61830-40-8 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1937, vol. <2> 148, p. 13,16
  • 4
  • [ 861019-41-2 ]
  • [ 61830-40-8 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1937, vol. <2> 148, p. 13,16
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