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[ CAS No. 931-34-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 931-34-0
Chemical Structure| 931-34-0
Structure of 931-34-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 931-34-0 ]

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Product Details of [ 931-34-0 ]

CAS No. :931-34-0 MDL No. :MFCD13178669
Formula : C5H4BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :YLPGXCJTAOMPRZ-UHFFFAOYSA-N
M.W : 174.00 Pubchem ID :14226492
Synonyms :

Calculated chemistry of [ 931-34-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.88
TPSA : 32.86 ?2

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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 0.27
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 1.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 0.915 mg/ml ; 0.00526 mol/l
Class : Soluble
Log S (Ali) : -1.83
Solubility : 2.58 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.686 mg/ml ; 0.00394 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 931-34-0 ]

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 [ 931-34-0 ]

* 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.

  • Downstream synthetic route of [ 931-34-0 ]

[ 931-34-0 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 130190-58-8 ]
  • [ 931-34-0 ]
  • 2
  • [ 931-34-0 ]
  • [ 1003-29-8 ]
  • 3
  • [ 931-34-0 ]
  • [ 7126-50-3 ]
  • 4
  • [ 931-34-0 ]
  • [ 90724-50-8 ]
  • 5
  • [ 931-34-0 ]
  • [ 121643-39-8 ]
  • 7
  • [ 931-34-0 ]
  • [1-(5-Bromo-1H-pyrrol-2-yl)-2,2-dimethyl-propyl]-diisopropyl-amine [ No CAS ]
  • 8
  • [ 931-34-0 ]
  • N,N-diisopropyl-2-bromopyrrole-5-formiminium chloride [ No CAS ]
  • 9
  • [ 932-82-1 ]
  • [ 931-34-0 ]
  • 10
  • 2,3-dibromo-1H-pyrrole-2-carbaldehyde [ No CAS ]
  • [ 931-34-0 ]
  • 11
  • [ 931-34-0 ]
  • [ 913835-32-2 ]
  • [ 1262519-07-2 ]
  • 12
  • [ 931-34-0 ]
  • [ 913835-32-2 ]
  • [ 1286836-64-3 ]
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