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[ CAS No. 84487-15-0 ] {[proInfo.proName]}

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Chemical Structure| 84487-15-0
Chemical Structure| 84487-15-0
Structure of 84487-15-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 84487-15-0 ]

CAS No. :84487-15-0 MDL No. :MFCD11100588
Formula : C5H4BrN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KBAXIFACFUIWMK-UHFFFAOYSA-N
M.W : 218.01 Pubchem ID :13040403
Synonyms :

Calculated chemistry of [ 84487-15-0 ]      Expand+

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 : 45.16
TPSA : 84.73 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.04
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : -0.52
Log Po/w (SILICOS-IT) : -0.73
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.651 mg/ml ; 0.00299 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.234 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.91
Solubility : 2.71 mg/ml ; 0.0124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 84487-15-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 84487-15-0 ]

* 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 [ 84487-15-0 ]

[ 84487-15-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 84487-15-0 ]
  • [ 1033203-41-6 ]
YieldReaction ConditionsOperation in experiment
78% With iron; acetic acid; at 75℃; for 4h; 2-Bromo-5-nitropyridin-4-amine (300.0 mg, 2.48 mmol) and Fe (300.0 mg, 5.37 mmol) were added to AcOH, and the reaction mixture was stirred at 75 C. for 4 hours and then cooled to room temperature. The reaction mixture was filtered through celite and then concentrated under reduced pressure. The residue was purified by column chromatography (n-Hex:EtOAc=50:50) on amine silica. The fractions containing the product were collected and concentrated to obtain brown solid compound of 6-bromopyridine-3,4-diamine (200.0 mg, 78%). [1234] 1H-NMR (400 MHz, DMSO-d6); delta: 7.39 (s, 1H), 6.42 (s, 1H), 5.74 (brs, 2H), 4.66 (brs, 2H)
  • 2
  • [ 31872-62-5 ]
  • [ 84487-15-0 ]
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